N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C25H29N5O4S2 — CID 17317325

About N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17317325) has the molecular formula C25H29N5O4S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17317325
• Molecular Formula: C25H29N5O4S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1
• InChI: InChI=1S/C25H29N5O4S2/c1-25(2,3)16-5-6-17-18(14-26)23(36-21(17)13-16)28-24(35)27-22(31)15-4-7-19(20(12-15)30(32)33)29-8-10-34-11-9-29/h4,7,12,16H,5-6,8-11,13H2,1-3H3,(H2,27,28,31,35)
• InChIKey: QAJOZQPZRYSLBK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 120.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17317325) is N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

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

The canonical SMILES for N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is CC(C)(C)C1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1.

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

The InChIKey is QAJOZQPZRYSLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S2/c1-25(2,3)16-5-6-17-18(14-26)23(36-21(17)13-16)28-24(35)27-22(31)15-4-7-19(20(12-15)30(32)33)29-8-10-34-11-9-29/h4,7,12,16H,5-6,8-11,13H2,1-3H3,(H2,27,28,31,35).

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

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 527.67 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17317325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).