[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H19ClFNO4S — CID 7790796

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c(C)s1
InChIInChI=1S/C19H19ClFNO4S/c1-10-8-14(12(3)27-10)17(23)6-7-18(24)26-11(2)19(25)22-16-5-4-13(21)9-15(16)20/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,25)/t11-/m1/s1
InChIKeyISUHEBVLKVWLBJ-LLVKDONJSA-N
MW411.88 g/mol
LogP4.69
Rot. Bonds7

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7790796) has the molecular formula C19H19ClFNO4S and a molecular weight of 411.88 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7790796
Molecular FormulaC19H19ClFNO4S
Molecular Weight411.88 g/mol
Exact Mass411.07
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c(C)s1
InChIInChI=1S/C19H19ClFNO4S/c1-10-8-14(12(3)27-10)17(23)6-7-18(24)26-11(2)19(25)22-16-5-4-13(21)9-15(16)20/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,25)/t11-/m1/s1
InChIKeyISUHEBVLKVWLBJ-LLVKDONJSA-N
XLogP4.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7790796) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)c(C)s1.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is ISUHEBVLKVWLBJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClFNO4S/c1-10-8-14(12(3)27-10)17(23)6-7-18(24)26-11(2)19(25)22-16-5-4-13(21)9-15(16)20/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 411.88 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7790796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).