[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C17H10ClFN2O3S2 — CID 8761754

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)n1
InChIInChI=1S/C17H10ClFN2O3S2/c1-8-7-25-16(21-8)11(5-20)12(22)6-24-17(23)15-14(18)10-3-2-9(19)4-13(10)26-15/h2-4,7,11H,6H2,1H3/t11-/m0/s1
InChIKeyUFWJXKRQQRFELL-NSHDSACASA-N
MW408.86 g/mol
LogP4.49
Rot. Bonds5

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8761754) has the molecular formula C17H10ClFN2O3S2 and a molecular weight of 408.86 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8761754
Molecular FormulaC17H10ClFN2O3S2
Molecular Weight408.86 g/mol
Exact Mass407.98
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)n1
InChIInChI=1S/C17H10ClFN2O3S2/c1-8-7-25-16(21-8)11(5-20)12(22)6-24-17(23)15-14(18)10-3-2-9(19)4-13(10)26-15/h2-4,7,11H,6H2,1H3/t11-/m0/s1
InChIKeyUFWJXKRQQRFELL-NSHDSACASA-N
XLogP4.49
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 8761754) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is UFWJXKRQQRFELL-NSHDSACASA-N. The full InChI is InChI=1S/C17H10ClFN2O3S2/c1-8-7-25-16(21-8)11(5-20)12(22)6-24-17(23)15-14(18)10-3-2-9(19)4-13(10)26-15/h2-4,7,11H,6H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8761754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).