[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

C103H125NO24S3 — CID 159170006

About [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

[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 (PubChem CID 159170006) has the molecular formula C103H125NO24S3 and a molecular weight of 1857.32 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 159170006
• Molecular Formula: C103H125NO24S3
• Molecular Weight: 1857.32 g/mol
• Exact Mass: 1855.78
• IUPAC Name: [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
• SMILES: C#CC#CC#CC#Cc1ccc(-c2ccc(-c3nc4c(OC(=O)C5CCC(C(C)=O)CC5)ccc(OC(=O)C5CCC(C(C)=O)CC5)c4s3)s2)s1.C=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C41H33NO6S3.C17H22O5.C16H22O4.C15H18O5.C14H18O4.6H2/c1-4-5-6-7-8-9-10-31-19-22-34(49-31)35-23-24-36(50-35)39-42-37-32(47-40(45)29-15-11-27(12-16-29)25(2)43)20-21-33(38(37)51-39)48-41(46)30-17-13-28(14-18-30)26(3)44;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;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)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13;;;;;;/h1,19-24,27-30H,11-18H2,2-3H3;3,8-11H,1,4-7,12-13H2,2H3;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;6*1H
• InChIKey: KLOIDZPXIHJQJX-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 312.81 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.32
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C#CC#CC#CC#Cc1ccc(-c2ccc(-c3nc4c(OC(=O)C5CCC(C(C)=O)CC5)ccc(OC(=O)C5CCC(C(C)=O)CC5)c4s3)s2)s1.C=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [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?

The InChIKey is KLOIDZPXIHJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO6S3.C17H22O5.C16H22O4.C15H18O5.C14H18O4.6H2/c1-4-5-6-7-8-9-10-31-19-22-34(49-31)35-23-24-36(50-35)39-42-37-32(47-40(45)29-15-11-27(12-16-29)25(2)43)20-21-33(38(37)51-39)48-41(46)30-17-13-28(14-18-30)26(3)44;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;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)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13;;;;;;/h1,19-24,27-30H,11-18H2,2-3H3;3,8-11H,1,4-7,12-13H2,2H3;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;6*1H.

What are the key properties of [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?

[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 has a molecular weight of 1857.32 g/mol, XLogP of 21.27, 44 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 159170006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).