3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid

C29H29Cl2N3O6S — CID 143005470

About 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid

3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 143005470) has the molecular formula C29H29Cl2N3O6S and a molecular weight of 618.54 g/mol. Its IUPAC name is 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid
• PubChem CID: 143005470
• Molecular Formula: C29H29Cl2N3O6S
• Molecular Weight: 618.54 g/mol
• Exact Mass: 617.12
• IUPAC Name: 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid
• SMILES: CN(C)C(=O)Oc1cccc(C(CC(=O)O)NC(=O)C2CCN(C(=O)/C=C/c3cc4ccsc4c(Cl)c3Cl)CC2)c1
• InChI: InChI=1S/C29H29Cl2N3O6S/c1-33(2)29(39)40-21-5-3-4-18(15-21)22(16-24(36)37)32-28(38)17-8-11-34(12-9-17)23(35)7-6-19-14-20-10-13-41-27(20)26(31)25(19)30/h3-7,10,13-15,17,22H,8-9,11-12,16H2,1-2H3,(H,32,38)(H,36,37)/b7-6+
• InChIKey: SOQGOIHGRLYHJF-VOTSOKGWSA-N
• XLogP: 5.85
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The IUPAC name of 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 143005470) is 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The canonical SMILES for 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1cccc(C(CC(=O)O)NC(=O)C2CCN(C(=O)/C=C/c3cc4ccsc4c(Cl)c3Cl)CC2)c1.

What is the InChIKey of 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The InChIKey is SOQGOIHGRLYHJF-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H29Cl2N3O6S/c1-33(2)29(39)40-21-5-3-4-18(15-21)22(16-24(36)37)32-28(38)17-8-11-34(12-9-17)23(35)7-6-19-14-20-10-13-41-27(20)26(31)25(19)30/h3-7,10,13-15,17,22H,8-9,11-12,16H2,1-2H3,(H,32,38)(H,36,37)/b7-6+.

What are the key properties of 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid?

3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 618.54 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-[3-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 143005470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).