N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide

C21H19N3O4S2 — CID 18906162

IUPACN-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)Sc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H19N3O4S2/c1-13-11-16(24(27)28)8-9-18(13)23-20(25)14(2)30-17-6-3-5-15(12-17)22-21(26)19-7-4-10-29-19/h3-12,14H,1-2H3,(H,22,26)(H,23,25)
InChIKeyBHYCNBKBGYDTHZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.34
Rot. Bonds7

About N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906162) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906162
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C)Sc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H19N3O4S2/c1-13-11-16(24(27)28)8-9-18(13)23-20(25)14(2)30-17-6-3-5-15(12-17)22-21(26)19-7-4-10-29-19/h3-12,14H,1-2H3,(H,22,26)(H,23,25)
InChIKeyBHYCNBKBGYDTHZ-UHFFFAOYSA-N
XLogP5.34
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.34
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-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906129
N-[(E)-1-(2-chlorophenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305355
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298748
N-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906175
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309675

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906162) is N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)Sc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is BHYCNBKBGYDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-13-11-16(24(27)28)8-9-18(13)23-20(25)14(2)30-17-6-3-5-15(12-17)22-21(26)19-7-4-10-29-19/h3-12,14H,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).