propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C17H17ClN2O5S — CID 1293111

IUPACpropan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H17ClN2O5S/c1-8(2)25-17(22)14-9(3)10(4)26-16(14)19-15(21)12-6-5-11(18)7-13(12)20(23)24/h5-8H,1-4H3,(H,19,21)
InChIKeyXGMWNBWHHCEOEQ-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.74
Rot. Bonds5

About propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1293111) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1293111
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Namepropan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H17ClN2O5S/c1-8(2)25-17(22)14-9(3)10(4)26-16(14)19-15(21)12-6-5-11(18)7-13(12)20(23)24/h5-8H,1-4H3,(H,19,21)
InChIKeyXGMWNBWHHCEOEQ-UHFFFAOYSA-N
XLogP4.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.74
H-Bond Donors ≤ 51
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

propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853
propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19577993
2-[(4-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 1292949
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 5211672
propan-2-yl 2-[(2,5-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4059324
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
4-chloro-2-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9293301

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 1293111) is propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XGMWNBWHHCEOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-8(2)25-17(22)14-9(3)10(4)26-16(14)19-15(21)12-6-5-11(18)7-13(12)20(23)24/h5-8H,1-4H3,(H,19,21).
What are the key properties of propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1293111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).