ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

About ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19052290) has the molecular formula C42H39FN4O5S2 and a molecular weight of 762.93 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name	ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID	19052290
Molecular Formula	C42H39FN4O5S2
Molecular Weight	762.93 g/mol
Exact Mass	762.23
IUPAC Name	ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILES	CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2
InChI	InChI=1S/C42H39FN4O5S2/c1-3-52-42(51)37-33-21-22-47(25-28-13-6-4-7-14-28)26-36(33)54-41(37)46-38(48)27(2)53-32-19-12-18-31(24-32)44-40(50)35(23-30-17-10-11-20-34(30)43)45-39(49)29-15-8-5-9-16-29/h4-20,23-24,27H,3,21-22,25-26H2,1-2H3,(H,44,50)(H,45,49)(H,46,48)/b35-23-
InChIKey	NQPYFBOLOOAHGR-NHYZDEDTSA-N
XLogP	8.15
TPSA	116.84 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.93
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19052290) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is NQPYFBOLOOAHGR-NHYZDEDTSA-N. The full InChI is InChI=1S/C42H39FN4O5S2/c1-3-52-42(51)37-33-21-22-47(25-28-13-6-4-7-14-28)26-36(33)54-41(37)46-38(48)27(2)53-32-19-12-18-31(24-32)44-40(50)35(23-30-17-10-11-20-34(30)43)45-39(49)29-15-8-5-9-16-29/h4-20,23-24,27H,3,21-22,25-26H2,1-2H3,(H,44,50)(H,45,49)(H,46,48)/b35-23-.

What are the key properties of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 762.93 g/mol, XLogP of 8.15, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19052290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).