3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid

C30H24ClN3O6S — CID 22187929

About 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid

3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (PubChem CID 22187929) has the molecular formula C30H24ClN3O6S and a molecular weight of 590.06 g/mol. Its IUPAC name is 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
• PubChem CID: 22187929
• Molecular Formula: C30H24ClN3O6S
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.11
• IUPAC Name: 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C30H24ClN3O6S/c1-18(27(35)33-25-16-20(30(38)39)9-14-24(25)31)41-23-12-10-21(11-13-23)32-29(37)26(17-22-8-5-15-40-22)34-28(36)19-6-3-2-4-7-19/h2-18H,1H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)/b26-17-
• InChIKey: OGESYCONJKFWIH-ONUIUJJFSA-N
• XLogP: 6.16
• TPSA: 137.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

The IUPAC name of 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (CID 22187929) is 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is CC(Sc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.

What is the InChIKey of 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

The InChIKey is OGESYCONJKFWIH-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H24ClN3O6S/c1-18(27(35)33-25-16-20(30(38)39)9-14-24(25)31)41-23-12-10-21(11-13-23)32-29(37)26(17-22-8-5-15-40-22)34-28(36)19-6-3-2-4-7-19/h2-18H,1H3,(H,32,37)(H,33,35)(H,34,36)(H,38,39)/b26-17-.

What are the key properties of 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid has a molecular weight of 590.06 g/mol, XLogP of 6.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 22187929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).