N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

C20H17N3O4S2 — CID 18906235

IUPACN-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H17N3O4S2/c1-13-7-8-15(23(26)27)11-17(13)22-19(24)12-29-16-5-2-4-14(10-16)21-20(25)18-6-3-9-28-18/h2-11H,12H2,1H3,(H,21,25)(H,22,24)
InChIKeyIRYRAONGNVPWAA-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.95
Rot. Bonds7

About N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906235) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906235
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC NameN-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H17N3O4S2/c1-13-7-8-15(23(26)27)11-17(13)22-19(24)12-29-16-5-2-4-14(10-16)21-20(25)18-6-3-9-28-18/h2-11H,12H2,1H3,(H,21,25)(H,22,24)
InChIKeyIRYRAONGNVPWAA-UHFFFAOYSA-N
XLogP4.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
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

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904507
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906207
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312915
N-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298764
N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906162
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906203
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
N-[(E)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311735

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906235) is N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is IRYRAONGNVPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-13-7-8-15(23(26)27)11-17(13)22-19(24)12-29-16-5-2-4-14(10-16)21-20(25)18-6-3-9-28-18/h2-11H,12H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).