[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C18H17ClFNO4S — CID 7400029

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(C)s1
InChIInChI=1S/C18H17ClFNO4S/c1-10-7-13(11(2)26-10)16(22)5-6-18(24)25-9-17(23)21-12-3-4-15(20)14(19)8-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,23)
InChIKeyMTCIHCSXBRZHFD-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.30
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7400029) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7400029
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(C)s1
InChIInChI=1S/C18H17ClFNO4S/c1-10-7-13(11(2)26-10)16(22)5-6-18(24)25-9-17(23)21-12-3-4-15(20)14(19)8-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,23)
InChIKeyMTCIHCSXBRZHFD-UHFFFAOYSA-N
XLogP4.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7400029) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(C)s1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is MTCIHCSXBRZHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c1-10-7-13(11(2)26-10)16(22)5-6-18(24)25-9-17(23)21-12-3-4-15(20)14(19)8-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 397.86 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7400029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).