(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide

C22H18ClN3OS — CID 7195357

About (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide

(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide (PubChem CID 7195357) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide.

Molecular Properties

• Compound Name: (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
• PubChem CID: 7195357
• Molecular Formula: C22H18ClN3OS
• Molecular Weight: 407.93 g/mol
• Exact Mass: 407.09
• IUPAC Name: (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1
• InChI: InChI=1S/C22H18ClN3OS/c23-15-8-10-16(11-9-15)24-22(27)26-21(19-6-3-13-28-19)18-12-7-14-4-1-2-5-17(14)20(18)25-26/h1-6,8-11,13,18,21H,7,12H2,(H,24,27)/t18-,21-/m0/s1
• InChIKey: SVMDYRSUXCTOCR-RXVVDRJESA-N
• XLogP: 5.96
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.93
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?

The IUPAC name of (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide (CID 7195357) is (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide.

What is the SMILES notation for (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?

The canonical SMILES for (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1.

What is the InChIKey of (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?

The InChIKey is SVMDYRSUXCTOCR-RXVVDRJESA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-15-8-10-16(11-9-15)24-22(27)26-21(19-6-3-13-28-19)18-12-7-14-4-1-2-5-17(14)20(18)25-26/h1-6,8-11,13,18,21H,7,12H2,(H,24,27)/t18-,21-/m0/s1.

What are the key properties of (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?

(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide has a molecular weight of 407.93 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide is sourced from PubChem (CID 7195357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).