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

C26H29ClN4O4S — CID 123550510

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

N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide (PubChem CID 123550510) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide
• PubChem CID: 123550510
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide
• SMILES: O=C(NC(C(=O)N1CC(Cl)C2OCC(=O)C21)C1CCCCC1)c1ccc(-c2cc(C3CC3)cnn2)s1
• InChI: InChI=1S/C26H29ClN4O4S/c27-17-12-31(23-19(32)13-35-24(17)23)26(34)22(15-4-2-1-3-5-15)29-25(33)21-9-8-20(36-21)18-10-16(11-28-30-18)14-6-7-14/h8-11,14-15,17,22-24H,1-7,12-13H2,(H,29,33)
• InChIKey: NNPAUJLJTFBVRA-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.55
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-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide?

The IUPAC name of N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide (CID 123550510) is N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide is O=C(NC(C(=O)N1CC(Cl)C2OCC(=O)C21)C1CCCCC1)c1ccc(-c2cc(C3CC3)cnn2)s1.

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

The InChIKey is NNPAUJLJTFBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-17-12-31(23-19(32)13-35-24(17)23)26(34)22(15-4-2-1-3-5-15)29-25(33)21-9-8-20(36-21)18-10-16(11-28-30-18)14-6-7-14/h8-11,14-15,17,22-24H,1-7,12-13H2,(H,29,33).

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

N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide has a molecular weight of 529.06 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclohexyl-2-oxoethyl]-5-(5-cyclopropylpyridazin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 123550510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).