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

C41H37N5O6S2 — CID 19051448

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

5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19051448) has the molecular formula C41H37N5O6S2 and a molecular weight of 759.91 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• PubChem CID: 19051448
• Molecular Formula: C41H37N5O6S2
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.22
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N
• InChI: InChI=1S/C41H37N5O6S2/c1-5-35(39(49)46-41-31(24-42)25(2)36(54-41)40(50)43-28-15-10-7-11-16-28)53-30-18-12-17-29(23-30)44-38(48)32(45-37(47)27-13-8-6-9-14-27)21-26-19-20-33(51-3)34(22-26)52-4/h6-23,35H,5H2,1-4H3,(H,43,50)(H,44,48)(H,45,47)(H,46,49)/b32-21+
• InChIKey: MLRIDMRYHRCBMX-RUMWWMSVSA-N
• XLogP: 8.12
• TPSA: 158.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19051448) is 5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)c(OC)c2)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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The InChIKey is MLRIDMRYHRCBMX-RUMWWMSVSA-N. The full InChI is InChI=1S/C41H37N5O6S2/c1-5-35(39(49)46-41-31(24-42)25(2)36(54-41)40(50)43-28-15-10-7-11-16-28)53-30-18-12-17-29(23-30)44-38(48)32(45-37(47)27-13-8-6-9-14-27)21-26-19-20-33(51-3)34(22-26)52-4/h6-23,35H,5H2,1-4H3,(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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 759.91 g/mol, XLogP of 8.12, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19051448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).