ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H29NO5S — CID 2791153

IUPACethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCCC2
InChIInChI=1S/C28H29NO5S/c1-3-33-28(31)26-21-11-7-8-12-24(21)35-27(26)29-25(30)16-14-19-13-15-22(23(17-19)32-2)34-18-20-9-5-4-6-10-20/h4-6,9-10,13-17H,3,7-8,11-12,18H2,1-2H3,(H,29,30)
InChIKeyHFVLKERQAGFZGD-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.04
Rot. Bonds9

About ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2791153) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2791153
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Nameethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCCC2
InChIInChI=1S/C28H29NO5S/c1-3-33-28(31)26-21-11-7-8-12-24(21)35-27(26)29-25(30)16-14-19-13-15-22(23(17-19)32-2)34-18-20-9-5-4-6-10-20/h4-6,9-10,13-17H,3,7-8,11-12,18H2,1-2H3,(H,29,30)
InChIKeyHFVLKERQAGFZGD-UHFFFAOYSA-N
XLogP6.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4171040
ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3442024
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3649259
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4226937
methyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19172164
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
dimethyl 2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19173950
ethyl 2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16652471
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2791153) is ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HFVLKERQAGFZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-3-33-28(31)26-21-11-7-8-12-24(21)35-27(26)29-25(30)16-14-19-13-15-22(23(17-19)32-2)34-18-20-9-5-4-6-10-20/h4-6,9-10,13-17H,3,7-8,11-12,18H2,1-2H3,(H,29,30).
What are the key properties of ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).