4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide

C16H17N3O5S — CID 2971404

IUPAC4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C
InChIInChI=1S/C16H17N3O5S/c1-8-10(3)25-16(13(8)14(17)20)18-15(21)9(2)24-12-6-4-11(5-7-12)19(22)23/h4-7,9H,1-3H3,(H2,17,20)(H,18,21)
InChIKeyRTTQPRFCXLPWPB-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.78
Rot. Bonds6

About 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide

4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide (PubChem CID 2971404) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide
PubChem CID2971404
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C
InChIInChI=1S/C16H17N3O5S/c1-8-10(3)25-16(13(8)14(17)20)18-15(21)9(2)24-12-6-4-11(5-7-12)19(22)23/h4-7,9H,1-3H3,(H2,17,20)(H,18,21)
InChIKeyRTTQPRFCXLPWPB-UHFFFAOYSA-N
XLogP2.78
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.78
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

2-[2-(2,3-dihydro-1H-inden-5-yloxy)propanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 45153926
4,5-dimethyl-2-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]thiophene-3-carboxamide
CID 7378277
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
2-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 7425464
4,5-dimethyl-2-[(4-propan-2-yloxybenzoyl)amino]thiophene-3-carboxamide
CID 4951886
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
4,5-dimethyl-2-[2-(4-methylphenoxy)butanoylamino]thiophene-3-carboxamide
CID 4950022
(2S)-2-(4-nitrophenoxy)-N-(2,4,6-trichlorophenyl)propanamide
CID 7816817
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 44918659
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide (CID 2971404) is 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide is Cc1sc(NC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide?
The InChIKey is RTTQPRFCXLPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-8-10(3)25-16(13(8)14(17)20)18-15(21)9(2)24-12-6-4-11(5-7-12)19(22)23/h4-7,9H,1-3H3,(H2,17,20)(H,18,21).
What are the key properties of 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide?
4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[2-(4-nitrophenoxy)propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 2971404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).