3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

C20H15N5O4S — CID 122584500

IUPAC3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2[nH]nc(NC(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C20H15N5O4S/c26-19(21-11-15-5-2-8-30-15)13-6-7-17-16(10-13)18(24-23-17)22-20(27)12-3-1-4-14(9-12)25(28)29/h1-10H,11H2,(H,21,26)(H2,22,23,24,27)
InChIKeyXAZYHZBACGIWDW-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.71
Rot. Bonds6

About 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 122584500) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID122584500
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2[nH]nc(NC(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C20H15N5O4S/c26-19(21-11-15-5-2-8-30-15)13-6-7-17-16(10-13)18(24-23-17)22-20(27)12-3-1-4-14(9-12)25(28)29/h1-10H,11H2,(H,21,26)(H2,22,23,24,27)
InChIKeyXAZYHZBACGIWDW-UHFFFAOYSA-N
XLogP3.71
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methoxypyridine-2-carbonyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide;hydrochloride
CID 122584375
3-[[3-methyl-4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584445
3-nitro-N-(4-oxo-1H-cinnolin-3-yl)benzamide
CID 3937825
4-benzoyl-N-(5-nitro-1H-indazol-3-yl)benzamide
CID 71907763
3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584476
N-(5-nitro-1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 75392689
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate
CID 122584471
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122595305
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
5-methyl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide
CID 78859110
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
CID 67362450

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (CID 122584500) is 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2[nH]nc(NC(=O)c3cccc([N+](=O)[O-])c3)c2c1.
What is the InChIKey of 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is XAZYHZBACGIWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-19(21-11-15-5-2-8-30-15)13-6-7-17-16(10-13)18(24-23-17)22-20(27)12-3-1-4-14(9-12)25(28)29/h1-10H,11H2,(H,21,26)(H2,22,23,24,27).
What are the key properties of 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 122584500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).