ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

About ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054860) has the molecular formula C40H40N4O5S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID	19054860
Molecular Formula	C40H40N4O5S2
Molecular Weight	720.92 g/mol
Exact Mass	720.24
IUPAC Name	ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES	CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)sc2c1CCC(C)C2
InChI	InChI=1S/C40H40N4O5S2/c1-4-33(38(47)44-39-35(40(48)49-5-2)30-19-18-24(3)20-34(30)51-39)50-28-15-11-14-27(22-28)42-37(46)32(43-36(45)25-12-7-6-8-13-25)21-26-23-41-31-17-10-9-16-29(26)31/h6-17,21-24,33,41H,4-5,18-20H2,1-3H3,(H,42,46)(H,43,45)(H,44,47)/b32-21-
InChIKey	WQQDBHBAMPREDN-QXPFVDMISA-N
XLogP	8.45
TPSA	129.39 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054860) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WQQDBHBAMPREDN-QXPFVDMISA-N. The full InChI is InChI=1S/C40H40N4O5S2/c1-4-33(38(47)44-39-35(40(48)49-5-2)30-19-18-24(3)20-34(30)51-39)50-28-15-11-14-27(22-28)42-37(46)32(43-36(45)25-12-7-6-8-13-25)21-26-23-41-31-17-10-9-16-29(26)31/h6-17,21-24,33,41H,4-5,18-20H2,1-3H3,(H,42,46)(H,43,45)(H,44,47)/b32-21-.

What are the key properties of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 720.92 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).