methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate

C27H27Cl2N3O5S — CID 70339424

About methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate

methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 70339424) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate
• PubChem CID: 70339424
• Molecular Formula: C27H27Cl2N3O5S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 575.10
• IUPAC Name: methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate
• SMILES: COC(=O)C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1)c1ccc(OC)nc1
• InChI: InChI=1S/C27H27Cl2N3O5S/c1-36-21-5-3-19(15-30-21)20(14-23(34)37-2)31-27(35)16-7-10-32(11-8-16)22(33)6-4-17-13-18-9-12-38-26(18)25(29)24(17)28/h3-6,9,12-13,15-16,20H,7-8,10-11,14H2,1-2H3,(H,31,35)/b6-4+/t20-/m1/s1
• InChIKey: ZGWLBYYWIBOHLU-PEAOBZDDSA-N
• XLogP: 5.28
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate?

The IUPAC name of methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate (CID 70339424) is methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate.

What is the SMILES notation for methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate?

The canonical SMILES for methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate is COC(=O)C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1)c1ccc(OC)nc1.

What is the InChIKey of methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate?

The InChIKey is ZGWLBYYWIBOHLU-PEAOBZDDSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-36-21-5-3-19(15-30-21)20(14-23(34)37-2)31-27(35)16-7-10-32(11-8-16)22(33)6-4-17-13-18-9-12-38-26(18)25(29)24(17)28/h3-6,9,12-13,15-16,20H,7-8,10-11,14H2,1-2H3,(H,31,35)/b6-4+/t20-/m1/s1.

What are the key properties of methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate?

methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 576.50 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 70339424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).