2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid

C27H25Cl2N3O5S — CID 90929839

About 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid

2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 90929839) has the molecular formula C27H25Cl2N3O5S and a molecular weight of 574.49 g/mol. Its IUPAC name is 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid
• PubChem CID: 90929839
• Molecular Formula: C27H25Cl2N3O5S
• Molecular Weight: 574.49 g/mol
• Exact Mass: 573.09
• IUPAC Name: 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(CC(NC(=O)c1ccccc1)C(=O)O)NC1CCN(C(=O)C=Cc2cc3ccsc3c(Cl)c2Cl)CC1
• InChI: InChI=1S/C27H25Cl2N3O5S/c28-23-17(14-18-10-13-38-25(18)24(23)29)6-7-22(34)32-11-8-19(9-12-32)30-21(33)15-20(27(36)37)31-26(35)16-4-2-1-3-5-16/h1-7,10,13-14,19-20H,8-9,11-12,15H2,(H,30,33)(H,31,35)(H,36,37)
• InChIKey: BTPAKZDSPGDIRW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid (CID 90929839) is 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid is O=C(CC(NC(=O)c1ccccc1)C(=O)O)NC1CCN(C(=O)C=Cc2cc3ccsc3c(Cl)c2Cl)CC1.

What is the InChIKey of 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid?

The InChIKey is BTPAKZDSPGDIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5S/c28-23-17(14-18-10-13-38-25(18)24(23)29)6-7-22(34)32-11-8-19(9-12-32)30-21(33)15-20(27(36)37)31-26(35)16-4-2-1-3-5-16/h1-7,10,13-14,19-20H,8-9,11-12,15H2,(H,30,33)(H,31,35)(H,36,37).

What are the key properties of 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid?

2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 574.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-4-[[1-[3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90929839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).