N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H29N5O3S2 — CID 40860791

About N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 40860791) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 40860791
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1
• InChI: InChI=1S/C25H29N5O3S2/c1-25(2,3)16-7-8-17-18(14-26)23(35-21(17)13-16)28-24(34)27-22(31)15-6-9-19(20(12-15)30(32)33)29-10-4-5-11-29/h6,9,12,16H,4-5,7-8,10-11,13H2,1-3H3,(H2,27,28,31,34)/t16-/m0/s1
• InChIKey: UZYBFFKTXKCVKT-INIZCTEOSA-N
• XLogP: 5.41
• TPSA: 111.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 40860791) is N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C#N)C1.

What is the InChIKey of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is UZYBFFKTXKCVKT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-25(2,3)16-7-8-17-18(14-26)23(35-21(17)13-16)28-24(34)27-22(31)15-6-9-19(20(12-15)30(32)33)29-10-4-5-11-29/h6,9,12,16H,4-5,7-8,10-11,13H2,1-3H3,(H2,27,28,31,34)/t16-/m0/s1.

What are the key properties of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 511.67 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 40860791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).