propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H22N2O6S — CID 1009092

IUPACpropan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O6S/c1-13(2)31-23(27)20-19(15-8-6-5-7-9-15)14(3)32-22(20)24-21(26)16-10-11-18(30-4)17(12-16)25(28)29/h5-13H,1-4H3,(H,24,26)
InChIKeyRMUKKEKJKZCCAY-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.46
Rot. Bonds7

About propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 1009092) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID1009092
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namepropan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O6S/c1-13(2)31-23(27)20-19(15-8-6-5-7-9-15)14(3)32-22(20)24-21(26)16-10-11-18(30-4)17(12-16)25(28)29/h5-13H,1-4H3,(H,24,26)
InChIKeyRMUKKEKJKZCCAY-UHFFFAOYSA-N
XLogP5.46
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'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-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19211648
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572450
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
2-[(4-methoxy-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4527824
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
ethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5132858

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 1009092) is propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is RMUKKEKJKZCCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-13(2)31-23(27)20-19(15-8-6-5-7-9-15)14(3)32-22(20)24-21(26)16-10-11-18(30-4)17(12-16)25(28)29/h5-13H,1-4H3,(H,24,26).
What are the key properties of propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1009092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).