N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide

C27H30ClN3O4S — CID 130316731

About N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide

N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 130316731) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide
• PubChem CID: 130316731
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide
• SMILES: O=C(NC(C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccc(C3CC3)nc2)s1
• InChI: InChI=1S/C27H30ClN3O4S/c28-18-13-31(24-20(32)14-35-25(18)24)27(34)23(16-4-2-1-3-5-16)30-26(33)22-11-10-21(36-22)17-8-9-19(29-12-17)15-6-7-15/h8-12,15-16,18,23-25H,1-7,13-14H2,(H,30,33)/t18-,23?,24+,25+/m0/s1
• InChIKey: BPEQZXFPWIFQDE-IGXLIUQHSA-N
• XLogP: 4.15
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide (CID 130316731) is N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide is O=C(NC(C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccc(C3CC3)nc2)s1.

What is the InChIKey of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide?

The InChIKey is BPEQZXFPWIFQDE-IGXLIUQHSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c28-18-13-31(24-20(32)14-35-25(18)24)27(34)23(16-4-2-1-3-5-16)30-26(33)22-11-10-21(36-22)17-8-9-19(29-12-17)15-6-7-15/h8-12,15-16,18,23-25H,1-7,13-14H2,(H,30,33)/t18-,23?,24+,25+/m0/s1.

What are the key properties of N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide?

N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide has a molecular weight of 528.07 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(6-cyclopropyl-3-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 130316731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).