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

C18H13FN2O3S2 — CID 8010610

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2sc3cccc(F)c3c2C)n1
InChIInChI=1S/C18H13FN2O3S2/c1-9-8-25-17(21-9)11(6-20)13(22)7-24-18(23)16-10(2)15-12(19)4-3-5-14(15)26-16/h3-5,8,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyMYRBDNNYCMTZRR-NSHDSACASA-N
MW388.45 g/mol
LogP4.15
Rot. Bonds5

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

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8010610) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8010610
Molecular FormulaC18H13FN2O3S2
Molecular Weight388.45 g/mol
Exact Mass388.04
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2sc3cccc(F)c3c2C)n1
InChIInChI=1S/C18H13FN2O3S2/c1-9-8-25-17(21-9)11(6-20)13(22)7-24-18(23)16-10(2)15-12(19)4-3-5-14(15)26-16/h3-5,8,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyMYRBDNNYCMTZRR-NSHDSACASA-N
XLogP4.15
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.15
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] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 8010610) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2sc3cccc(F)c3c2C)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is MYRBDNNYCMTZRR-NSHDSACASA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c1-9-8-25-17(21-9)11(6-20)13(22)7-24-18(23)16-10(2)15-12(19)4-3-5-14(15)26-16/h3-5,8,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 4.15, 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] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8010610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).