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

C23H25ClN4O4S — CID 123345776

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

N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide (PubChem CID 123345776) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-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-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide
• PubChem CID: 123345776
• Molecular Formula: C23H25ClN4O4S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.13
• IUPAC Name: N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide
• SMILES: Cc1ncc(-c2ccc(C(=O)NC(C(=O)N3CC(Cl)C4OCC(=O)C43)C3CCCC3)s2)cn1
• InChI: InChI=1S/C23H25ClN4O4S/c1-12-25-8-14(9-26-12)17-6-7-18(33-17)22(30)27-19(13-4-2-3-5-13)23(31)28-10-15(24)21-20(28)16(29)11-32-21/h6-9,13,15,19-21H,2-5,10-11H2,1H3,(H,27,30)
• InChIKey: XOGJNZOTNPYGII-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	2.59
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-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-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-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide (CID 123345776) is N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-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-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-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-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)NC(C(=O)N3CC(Cl)C4OCC(=O)C43)C3CCCC3)s2)cn1.

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

The InChIKey is XOGJNZOTNPYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-12-25-8-14(9-26-12)17-6-7-18(33-17)22(30)27-19(13-4-2-3-5-13)23(31)28-10-15(24)21-20(28)16(29)11-32-21/h6-9,13,15,19-21H,2-5,10-11H2,1H3,(H,27,30).

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

N-[2-(6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 2.59, 5 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-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 123345776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).