5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C39H31Cl2N5O4S2 — CID 19050920

About 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19050920) has the molecular formula C39H31Cl2N5O4S2 and a molecular weight of 768.75 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• PubChem CID: 19050920
• Molecular Formula: C39H31Cl2N5O4S2
• Molecular Weight: 768.75 g/mol
• Exact Mass: 767.12
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N
• InChI: InChI=1S/C39H31Cl2N5O4S2/c1-3-33(37(49)46-39-29(22-42)23(2)34(52-39)38(50)43-25-14-8-5-9-15-25)51-27-17-10-16-26(20-27)44-36(48)32(21-28-30(40)18-11-19-31(28)41)45-35(47)24-12-6-4-7-13-24/h4-21,33H,3H2,1-2H3,(H,43,50)(H,44,48)(H,45,47)(H,46,49)/b32-21+
• InChIKey: KNFJVOFRZWJSLJ-RUMWWMSVSA-N
• XLogP: 9.41
• TPSA: 140.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.75
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19050920) is 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N.

What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The InChIKey is KNFJVOFRZWJSLJ-RUMWWMSVSA-N. The full InChI is InChI=1S/C39H31Cl2N5O4S2/c1-3-33(37(49)46-39-29(22-42)23(2)34(52-39)38(50)43-25-14-8-5-9-15-25)51-27-17-10-16-26(20-27)44-36(48)32(21-28-30(40)18-11-19-31(28)41)45-35(47)24-12-6-4-7-13-24/h4-21,33H,3H2,1-2H3,(H,43,50)(H,44,48)(H,45,47)(H,46,49)/b32-21+.

What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 768.75 g/mol, XLogP of 9.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19050920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).