methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C40H34ClFN4O6S2 — CID 19321910

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 19321910) has the molecular formula C40H34ClFN4O6S2 and a molecular weight of 785.32 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 19321910
• Molecular Formula: C40H34ClFN4O6S2
• Molecular Weight: 785.32 g/mol
• Exact Mass: 784.16
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC
• InChI: InChI=1S/C40H34ClFN4O6S2/c1-4-32(37(49)46-39-33(40(51)52-3)23(2)34(54-39)38(50)43-25-15-9-6-10-16-25)53-27-18-11-17-26(21-27)44-36(48)31(22-28-29(41)19-12-20-30(28)42)45-35(47)24-13-7-5-8-14-24/h5-22,32H,4H2,1-3H3,(H,43,50)(H,44,48)(H,45,47)(H,46,49)/b31-22+
• InChIKey: DVQDJDADOOPYOD-DFKUXCBWSA-N
• XLogP: 8.81
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.32
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 19321910) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C(=O)OC.

What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The InChIKey is DVQDJDADOOPYOD-DFKUXCBWSA-N. The full InChI is InChI=1S/C40H34ClFN4O6S2/c1-4-32(37(49)46-39-33(40(51)52-3)23(2)34(54-39)38(50)43-25-15-9-6-10-16-25)53-27-18-11-17-26(21-27)44-36(48)31(22-28-29(41)19-12-20-30(28)42)45-35(47)24-13-7-5-8-14-24/h5-22,32H,4H2,1-3H3,(H,43,50)(H,44,48)(H,45,47)(H,46,49)/b31-22+.

What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 785.32 g/mol, XLogP of 8.81, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 19321910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).