ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19050966) has the molecular formula C39H41N3O7S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID	19050966
Molecular Formula	C39H41N3O7S2
Molecular Weight	727.91 g/mol
Exact Mass	727.24
IUPAC Name	ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES	CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)sc2c1CCC(C)C2
InChI	InChI=1S/C39H41N3O7S2/c1-6-49-39(46)33-29-19-18-23(2)20-32(29)51-38(33)42-35(43)24(3)50-28-16-11-15-27(22-28)40-37(45)30(41-36(44)25-12-8-7-9-13-25)21-26-14-10-17-31(47-4)34(26)48-5/h7-17,21-24H,6,18-20H2,1-5H3,(H,40,45)(H,41,44)(H,42,43)/b30-21+
InChIKey	QEVSVDWPVMTSAJ-MWAVMZGNSA-N
XLogP	7.60
TPSA	132.06 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19050966) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QEVSVDWPVMTSAJ-MWAVMZGNSA-N. The full InChI is InChI=1S/C39H41N3O7S2/c1-6-49-39(46)33-29-19-18-23(2)20-32(29)51-38(33)42-35(43)24(3)50-28-16-11-15-27(22-28)40-37(45)30(41-36(44)25-12-8-7-9-13-25)21-26-14-10-17-31(47-4)34(26)48-5/h7-17,21-24H,6,18-20H2,1-5H3,(H,40,45)(H,41,44)(H,42,43)/b30-21+.

What are the key properties of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 727.91 g/mol, XLogP of 7.60, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19050966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).