[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C15H10ClFN2O4S — CID 2105190

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)no1
InChIInChI=1S/C15H10ClFN2O4S/c1-7-4-11(19-23-7)18-12(20)6-22-15(21)14-13(16)9-3-2-8(17)5-10(9)24-14/h2-5H,6H2,1H3,(H,18,19,20)
InChIKeyWVDPPKUAIHQHND-UHFFFAOYSA-N
MW368.77 g/mol
LogP3.79
Rot. Bonds4

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2105190) has the molecular formula C15H10ClFN2O4S and a molecular weight of 368.77 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2105190
Molecular FormulaC15H10ClFN2O4S
Molecular Weight368.77 g/mol
Exact Mass368.00
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)no1
InChIInChI=1S/C15H10ClFN2O4S/c1-7-4-11(19-23-7)18-12(20)6-22-15(21)14-13(16)9-3-2-8(17)5-10(9)24-14/h2-5H,6H2,1H3,(H,18,19,20)
InChIKeyWVDPPKUAIHQHND-UHFFFAOYSA-N
XLogP3.79
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2105190) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WVDPPKUAIHQHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O4S/c1-7-4-11(19-23-7)18-12(20)6-22-15(21)14-13(16)9-3-2-8(17)5-10(9)24-14/h2-5H,6H2,1H3,(H,18,19,20).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 368.77 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2105190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).