1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C23H19N5O2S2 — CID 87999814

IUPAC1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccs4)ccc2CC3)cc1
InChIInChI=1S/C23H19N5O2S2/c24-22(29)20-17-10-4-13-3-5-14(26-23(30)19-2-1-11-31-19)12-18(13)21(17)28(27-20)15-6-8-16(32-25)9-7-15/h1-3,5-9,11-12H,4,10,25H2,(H2,24,29)(H,26,30)
InChIKeyZUFINEZFVOEOFU-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.02
Rot. Bonds5

About 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 87999814) has the molecular formula C23H19N5O2S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID87999814
Molecular FormulaC23H19N5O2S2
Molecular Weight461.57 g/mol
Exact Mass461.10
IUPAC Name1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccs4)ccc2CC3)cc1
InChIInChI=1S/C23H19N5O2S2/c24-22(29)20-17-10-4-13-3-5-14(26-23(30)19-2-1-11-31-19)12-18(13)21(17)28(27-20)15-6-8-16(32-25)9-7-15/h1-3,5-9,11-12H,4,10,25H2,(H2,24,29)(H,26,30)
InChIKeyZUFINEZFVOEOFU-UHFFFAOYSA-N
XLogP4.02
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-sulfamoylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291503
1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828755
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-(methylamino)-1-phenyl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828818
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
8-[(2-chlorobenzoyl)amino]-1-(4-cyanophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291904
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 69411499
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066
8-[(4-amino-2-chlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10205787
8-[(2-chlorobenzoyl)amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115525

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 87999814) is 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccs4)ccc2CC3)cc1.
What is the InChIKey of 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is ZUFINEZFVOEOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S2/c24-22(29)20-17-10-4-13-3-5-14(26-23(30)19-2-1-11-31-19)12-18(13)21(17)28(27-20)15-6-8-16(32-25)9-7-15/h1-3,5-9,11-12H,4,10,25H2,(H2,24,29)(H,26,30).
What are the key properties of 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 87999814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).