methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate

C24H34O4S — CID 144740494

IUPACmethyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate
SMILESC=C(CC1CCC(/C(=C\C)c2scc(C(=O)OC)c2C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34O4S/c1-8-19(21-16(3)20(14-29-21)23(26)27-7)18-11-9-17(10-12-18)13-15(2)22(25)28-24(4,5)6/h8,14,17-18H,2,9-13H2,1,3-7H3/b19-8+
InChIKeySQYDQSQHDORZRK-UFWORHAWSA-N
MW418.60 g/mol
LogP6.34
Rot. Bonds6

About methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate

methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate (PubChem CID 144740494) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate
PubChem CID144740494
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Namemethyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate
SMILESC=C(CC1CCC(/C(=C\C)c2scc(C(=O)OC)c2C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34O4S/c1-8-19(21-16(3)20(14-29-21)23(26)27-7)18-11-9-17(10-12-18)13-15(2)22(25)28-24(4,5)6/h8,14,17-18H,2,9-13H2,1,3-7H3/b19-8+
InChIKeySQYDQSQHDORZRK-UFWORHAWSA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
Methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
CID 2351242
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238
Methyl 5-phenylthiophene-2-carboxylate
CID 2741515
Methyl 4-phenylthiophene-2-carboxylate
CID 2760021
ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate
CID 70686137
Ethyl 3-thiophen-2-ylbenzoate
CID 162653930
7-Oxo-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 13356239
Benzoic acid, 4-(2-thienyl)-, ethyl ester
CID 604589

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate (CID 144740494) is methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate is C=C(CC1CCC(/C(=C\C)c2scc(C(=O)OC)c2C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate?
The InChIKey is SQYDQSQHDORZRK-UFWORHAWSA-N. The full InChI is InChI=1S/C24H34O4S/c1-8-19(21-16(3)20(14-29-21)23(26)27-7)18-11-9-17(10-12-18)13-15(2)22(25)28-24(4,5)6/h8,14,17-18H,2,9-13H2,1,3-7H3/b19-8+.
What are the key properties of methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate?
methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate has a molecular weight of 418.60 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate is sourced from PubChem (CID 144740494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).