ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

C22H19FN2O4S — CID 1496173

IUPACethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C22H19FN2O4S/c1-3-29-22(28)18-13(2)17(20(27)24-16-7-5-4-6-8-16)21(30-18)25-19(26)14-9-11-15(23)12-10-14/h4-12H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXCDLOAKBRCAVCL-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.88
Rot. Bonds6

About ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (PubChem CID 1496173) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
PubChem CID1496173
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Nameethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C22H19FN2O4S/c1-3-29-22(28)18-13(2)17(20(27)24-16-7-5-4-6-8-16)21(30-18)25-19(26)14-9-11-15(23)12-10-14/h4-12H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyXCDLOAKBRCAVCL-UHFFFAOYSA-N
XLogP4.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 126063687
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (CID 1496173) is ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is XCDLOAKBRCAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-3-29-22(28)18-13(2)17(20(27)24-16-7-5-4-6-8-16)21(30-18)25-19(26)14-9-11-15(23)12-10-14/h4-12H,3H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 1496173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).