[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate

C124H157NO34S3 — CID 158164291

IUPAC[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.C=CC(=O)OCOC(=O)c1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4cc5sc(C(C)C)cc5s4)nc23)CC1
InChIInChI=1S/C34H37NO6S3.C17H22O5.C16H28O4.C16H22O4.C15H18O6.C14H18O4.C12H12O5/c1-17(2)26-15-27-28(42-26)16-29(43-27)32-35-30-24(40-33(38)22-9-5-20(6-10-22)18(3)36)13-14-25(31(30)44-32)41-34(39)23-11-7-21(8-12-23)19(4)37;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13;1-3-11(13)16-8-17-12(14)9-4-6-10(15-2)7-5-9/h13-17,20-23H,5-12H2,1-4H3;3,8-11H,1,4-7,12-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3-7H,1,8H2,2H3
InChIKeyFWQPYRCYOKHXDC-UHFFFAOYSA-N
MW2301.79 g/mol
LogP25.56
Rot. Bonds59

About [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate

[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate (PubChem CID 158164291) has the molecular formula C124H157NO34S3 and a molecular weight of 2301.79 g/mol. Its IUPAC name is [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate.

Molecular Properties

Compound Name[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate
PubChem CID158164291
Molecular FormulaC124H157NO34S3
Molecular Weight2301.79 g/mol
Exact Mass2299.97
IUPAC Name[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.C=CC(=O)OCOC(=O)c1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4cc5sc(C(C)C)cc5s4)nc23)CC1
InChIInChI=1S/C34H37NO6S3.C17H22O5.C16H28O4.C16H22O4.C15H18O6.C14H18O4.C12H12O5/c1-17(2)26-15-27-28(42-26)16-29(43-27)32-35-30-24(40-33(38)22-9-5-20(6-10-22)18(3)36)13-14-25(31(30)44-32)41-34(39)23-11-7-21(8-12-23)19(4)37;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13;1-3-11(13)16-8-17-12(14)9-4-6-10(15-2)7-5-9/h13-17,20-23H,5-12H2,1-4H3;3,8-11H,1,4-7,12-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3-7H,1,8H2,2H3
InChIKeyFWQPYRCYOKHXDC-UHFFFAOYSA-N
XLogP25.56
TPSA428.63 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds59
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002301.79
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate with MolForge

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Related Compounds

[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 158215339
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate
CID 158206988
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[5-(5-octa-1,3,5,7-tetraynylthiophen-2-yl)thiophen-2-yl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;molecular hydrogen;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 159170006
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(9H-fluoren-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 157407772
4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 139481998
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-(4-acetylcyclohexanecarbonyl)oxy-2,5-bis[(2,2-diphenylhydrazinyl)methyl]phenyl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 161079882
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 160961220
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 144852099
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
CID 134412896
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-(4-hydroxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 134463769

Frequently Asked Questions

What is the IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate?
The IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate (CID 158164291) is [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate.
What is the SMILES notation for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate?
The canonical SMILES for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate is C=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.C=CC(=O)OCOC(=O)c1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4cc5sc(C(C)C)cc5s4)nc23)CC1.
What is the InChIKey of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate?
The InChIKey is FWQPYRCYOKHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6S3.C17H22O5.C16H28O4.C16H22O4.C15H18O6.C14H18O4.C12H12O5/c1-17(2)26-15-27-28(42-26)16-29(43-27)32-35-30-24(40-33(38)22-9-5-20(6-10-22)18(3)36)13-14-25(31(30)44-32)41-34(39)23-11-7-21(8-12-23)19(4)37;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13;1-3-11(13)16-8-17-12(14)9-4-6-10(15-2)7-5-9/h13-17,20-23H,5-12H2,1-4H3;3,8-11H,1,4-7,12-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3-7H,1,8H2,2H3.
What are the key properties of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate?
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate has a molecular weight of 2301.79 g/mol, XLogP of 25.56, 59 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate is sourced from PubChem (CID 158164291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).