N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide

C30H32N4O5S2 — CID 68889909

About N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide

N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide (PubChem CID 68889909) has the molecular formula C30H32N4O5S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68889909
• Molecular Formula: C30H32N4O5S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide
• SMILES: O=C(NC1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2ccccn2)CCCCC1)c1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C30H32N4O5S2/c35-25-19-34(41(38,39)20-23-7-2-5-16-31-23)24-13-17-33(27(24)25)29(37)30(14-3-1-4-15-30)32-28(36)22-11-9-21(10-12-22)26-8-6-18-40-26/h2,5-12,16,18,24,27H,1,3-4,13-15,17,19-20H2,(H,32,36)
• InChIKey: SPMQDAZEFZWJDO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?

The IUPAC name of N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide (CID 68889909) is N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?

The canonical SMILES for N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide is O=C(NC1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)Cc2ccccn2)CCCCC1)c1ccc(-c2cccs2)cc1.

What is the InChIKey of N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?

The InChIKey is SPMQDAZEFZWJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S2/c35-25-19-34(41(38,39)20-23-7-2-5-16-31-23)24-13-17-33(27(24)25)29(37)30(14-3-1-4-15-30)32-28(36)22-11-9-21(10-12-22)26-8-6-18-40-26/h2,5-12,16,18,24,27H,1,3-4,13-15,17,19-20H2,(H,32,36).

What are the key properties of N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?

N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide has a molecular weight of 592.74 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68889909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).