2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C17H18NO3S- — CID 5147210

IUPAC2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCc1ccccc1C(=O)Nc1scc(CC(C)C)c1C(=O)[O-]
InChIInChI=1S/C17H19NO3S/c1-10(2)8-12-9-22-16(14(12)17(20)21)18-15(19)13-7-5-4-6-11(13)3/h4-7,9-10H,8H2,1-3H3,(H,18,19)(H,20,21)/p-1
InChIKeyJPYMTYQKHISSPA-UHFFFAOYSA-M
MW316.40 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate

2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 5147210) has the molecular formula C17H18NO3S- and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID5147210
Molecular FormulaC17H18NO3S-
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCc1ccccc1C(=O)Nc1scc(CC(C)C)c1C(=O)[O-]
InChIInChI=1S/C17H19NO3S/c1-10(2)8-12-9-22-16(14(12)17(20)21)18-15(19)13-7-5-4-6-11(13)3/h4-7,9-10H,8H2,1-3H3,(H,18,19)(H,20,21)/p-1
InChIKeyJPYMTYQKHISSPA-UHFFFAOYSA-M
XLogP2.87
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 759977
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55645594
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55760685
2-[(2-chlorobenzoyl)amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 2323012
4,5-dimethyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 950144
2-methyl-N'-[4-(2-methylpropyl)benzoyl]benzohydrazide
CID 8623833
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55488614
N-(3-cyanothiophen-2-yl)-2-methylbenzamide
CID 7192349
methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55488542

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 5147210) is 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate is Cc1ccccc1C(=O)Nc1scc(CC(C)C)c1C(=O)[O-].
What is the InChIKey of 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is JPYMTYQKHISSPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO3S/c1-10(2)8-12-9-22-16(14(12)17(20)21)18-15(19)13-7-5-4-6-11(13)3/h4-7,9-10H,8H2,1-3H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylbenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 5147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).