propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate

C17H15FN2O3S — CID 903750

IUPACpropan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(F)cc2)c1C#N
InChIInChI=1S/C17H15FN2O3S/c1-9(2)23-17(22)14-10(3)13(8-19)16(24-14)20-15(21)11-4-6-12(18)7-5-11/h4-7,9H,1-3H3,(H,20,21)
InChIKeyUOPWZFLGNRRFAM-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.88
Rot. Bonds4

About propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate

propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 903750) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID903750
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Namepropan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(F)cc2)c1C#N
InChIInChI=1S/C17H15FN2O3S/c1-9(2)23-17(22)14-10(3)13(8-19)16(24-14)20-15(21)11-4-6-12(18)7-5-11/h4-7,9H,1-3H3,(H,20,21)
InChIKeyUOPWZFLGNRRFAM-UHFFFAOYSA-N
XLogP3.88
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
CID 903550
N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-2-phenylacetamide
CID 911747
4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 734299
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829
Ethyl 4-(aminocarbonyl)-5-[(2-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1011075
Ethyl 4-(anilinocarbonyl)-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1496173
Ethyl 5-benzamido-3-methylthiophene-2-carboxylate
CID 2078477
Methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
Methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1247360
Ethyl 5-acetamido-4-cyano-3-methylthenoate
CID 90296

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 903750) is propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(F)cc2)c1C#N.
What is the InChIKey of propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is UOPWZFLGNRRFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-9(2)23-17(22)14-10(3)13(8-19)16(24-14)20-15(21)11-4-6-12(18)7-5-11/h4-7,9H,1-3H3,(H,20,21).
What are the key properties of propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 903750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).