4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid

C20H15N3O6S — CID 22301158

IUPAC4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C20H15N3O6S/c1-11-15(20(26)27)19(22-17(24)12-6-5-9-14(10-12)23(28)29)30-16(11)18(25)21-13-7-3-2-4-8-13/h2-10H,1H3,(H,21,25)(H,22,24)(H,26,27)
InChIKeyJMYFUXFWOUXITK-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.17
Rot. Bonds6

About 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid

4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid (PubChem CID 22301158) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
PubChem CID22301158
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Name4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C20H15N3O6S/c1-11-15(20(26)27)19(22-17(24)12-6-5-9-14(10-12)23(28)29)30-16(11)18(25)21-13-7-3-2-4-8-13/h2-10H,1H3,(H,21,25)(H,22,24)(H,26,27)
InChIKeyJMYFUXFWOUXITK-UHFFFAOYSA-N
XLogP4.17
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.17
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

methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
N,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid (CID 22301158) is 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid?
The InChIKey is JMYFUXFWOUXITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c1-11-15(20(26)27)19(22-17(24)12-6-5-9-14(10-12)23(28)29)30-16(11)18(25)21-13-7-3-2-4-8-13/h2-10H,1H3,(H,21,25)(H,22,24)(H,26,27).
What are the key properties of 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid?
4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid has a molecular weight of 425.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 22301158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).