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

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

ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19054610) has the molecular formula C38H37BrN4O6S2 and a molecular weight of 789.77 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name	ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID	19054610
Molecular Formula	C38H37BrN4O6S2
Molecular Weight	789.77 g/mol
Exact Mass	788.13
IUPAC Name	ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILES	CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(C)=O)C2
InChI	InChI=1S/C38H37BrN4O6S2/c1-4-31(36(47)42-37-33(38(48)49-5-2)29-18-19-43(23(3)44)22-32(29)51-37)50-28-13-9-12-27(21-28)40-35(46)30(20-24-14-16-26(39)17-15-24)41-34(45)25-10-7-6-8-11-25/h6-17,20-21,31H,4-5,18-19,22H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)/b30-20-
InChIKey	VOZQIKJBPYEYSK-COEJQBHMSA-N
XLogP	7.51
TPSA	133.91 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.77
LogP ≤ 5	7.51
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 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19054610) is ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is VOZQIKJBPYEYSK-COEJQBHMSA-N. The full InChI is InChI=1S/C38H37BrN4O6S2/c1-4-31(36(47)42-37-33(38(48)49-5-2)29-18-19-43(23(3)44)22-32(29)51-37)50-28-13-9-12-27(21-28)40-35(46)30(20-24-14-16-26(39)17-15-24)41-34(45)25-10-7-6-8-11-25/h6-17,20-21,31H,4-5,18-19,22H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)/b30-20-.

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

ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 789.77 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19054610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).