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-ethylpyridazin-4-yl)thiophene-2-carboxamide

C25H29ClN4O4S — CID 130316777

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-ethylpyridazin-4-yl)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-ethylpyridazin-4-yl)thiophene-2-carboxamide (PubChem CID 130316777) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 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-ethylpyridazin-4-yl)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-ethylpyridazin-4-yl)thiophene-2-carboxamide
• PubChem CID: 130316777
• Molecular Formula: C25H29ClN4O4S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.16
• 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-ethylpyridazin-4-yl)thiophene-2-carboxamide
• SMILES: CCc1cc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)cnn1
• InChI: InChI=1S/C25H29ClN4O4S/c1-2-16-10-15(11-27-29-16)19-8-9-20(35-19)24(32)28-21(14-6-4-3-5-7-14)25(33)30-12-17(26)23-22(30)18(31)13-34-23/h8-11,14,17,21-23H,2-7,12-13H2,1H3,(H,28,32)/t17-,21?,22+,23+/m0/s1
• InChIKey: IJVAYUWTLKHHKT-OWNAPAIOSA-N
• XLogP: 3.23
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethylpyridazin-4-yl)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-ethylpyridazin-4-yl)thiophene-2-carboxamide (CID 130316777) 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-ethylpyridazin-4-yl)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-ethylpyridazin-4-yl)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-ethylpyridazin-4-yl)thiophene-2-carboxamide is CCc1cc(-c2ccc(C(=O)NC(C(=O)N3C[C@H](Cl)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)s2)cnn1.

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-ethylpyridazin-4-yl)thiophene-2-carboxamide?

The InChIKey is IJVAYUWTLKHHKT-OWNAPAIOSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-2-16-10-15(11-27-29-16)19-8-9-20(35-19)24(32)28-21(14-6-4-3-5-7-14)25(33)30-12-17(26)23-22(30)18(31)13-34-23/h8-11,14,17,21-23H,2-7,12-13H2,1H3,(H,28,32)/t17-,21?,22+,23+/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-ethylpyridazin-4-yl)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-ethylpyridazin-4-yl)thiophene-2-carboxamide has a molecular weight of 517.05 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethylpyridazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 130316777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).