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

C22H18ClN3OS — CID 2816358

IUPACN-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CCC2C1c1cccs1
InChIInChI=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)
InChIKeySVMDYRSUXCTOCR-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.96
Rot. Bonds2

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

N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide (PubChem CID 2816358) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
PubChem CID2816358
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC NameN-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CCC2C1c1cccs1
InChIInChI=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)
InChIKeySVMDYRSUXCTOCR-UHFFFAOYSA-N
XLogP5.96
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide (CID 2816358) is N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CCC2C1c1cccs1.
What is the InChIKey of N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
The InChIKey is SVMDYRSUXCTOCR-UHFFFAOYSA-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).
What are the key properties of N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
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 N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide is sourced from PubChem (CID 2816358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).