ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate

C19H17ClF4N2O5S — CID 3511761

IUPACethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C19H17ClF4N2O5S/c1-4-31-16(28)12-9(2)13(14(27)25-11-7-5-6-10(20)8-11)32-15(12)26-17(29)18(21,30-3)19(22,23)24/h5-8H,4H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyJKAUUPNCOMICPC-UHFFFAOYSA-N
MW496.87 g/mol
LogP4.95
Rot. Bonds7

About ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate

ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate (PubChem CID 3511761) has the molecular formula C19H17ClF4N2O5S and a molecular weight of 496.87 g/mol. Its IUPAC name is ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate
PubChem CID3511761
Molecular FormulaC19H17ClF4N2O5S
Molecular Weight496.87 g/mol
Exact Mass496.05
IUPAC Nameethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C19H17ClF4N2O5S/c1-4-31-16(28)12-9(2)13(14(27)25-11-7-5-6-10(20)8-11)32-15(12)26-17(29)18(21,30-3)19(22,23)24/h5-8H,4H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyJKAUUPNCOMICPC-UHFFFAOYSA-N
XLogP4.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 2-(butanoylamino)-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061989
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17062582
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065107
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate (CID 3511761) is ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(OC)C(F)(F)F)sc(C(=O)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate?
The InChIKey is JKAUUPNCOMICPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O5S/c1-4-31-16(28)12-9(2)13(14(27)25-11-7-5-6-10(20)8-11)32-15(12)26-17(29)18(21,30-3)19(22,23)24/h5-8H,4H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate?
ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate has a molecular weight of 496.87 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-[(2,3,3,3-tetrafluoro-2-methoxypropanoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3511761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).