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

C19H17N5O2S — CID 142828755

IUPAC1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC=O)ccc2CC3)cc1
InChIInChI=1S/C19H17N5O2S/c20-19(26)17-15-8-2-11-1-3-12(22-10-25)9-16(11)18(15)24(23-17)13-4-6-14(27-21)7-5-13/h1,3-7,9-10H,2,8,21H2,(H2,20,26)(H,22,25)
InChIKeyUXZWMJNKZSTEDD-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.27
Rot. Bonds5

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

1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 142828755) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID142828755
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC=O)ccc2CC3)cc1
InChIInChI=1S/C19H17N5O2S/c20-19(26)17-15-8-2-11-1-3-12(22-10-25)9-16(11)18(15)24(23-17)13-4-6-14(27-21)7-5-13/h1,3-7,9-10H,2,8,21H2,(H2,20,26)(H,22,25)
InChIKeyUXZWMJNKZSTEDD-UHFFFAOYSA-N
XLogP2.27
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 87999814
8-(methylamino)-1-phenyl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828818
8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10297872
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066
8-amino-1-(4-sulfinamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828934
1-(4-ethenylphenyl)-8-(methylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide;(2Z)-2-formylpenta-2,4-dienimidoyl chloride
CID 142828956
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
8-[(2-chlorobenzoyl)amino]-1-(4-cyanophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291904
8-[(4-amino-2-chlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10205787
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 69411499
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 142828755) is 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide is NSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC=O)ccc2CC3)cc1.
What is the InChIKey of 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is UXZWMJNKZSTEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c20-19(26)17-15-8-2-11-1-3-12(22-10-25)9-16(11)18(15)24(23-17)13-4-6-14(27-21)7-5-13/h1,3-7,9-10H,2,8,21H2,(H2,20,26)(H,22,25).
What are the key properties of 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 379.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 142828755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).