5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide

C17H22FNO2S — CID 97339829

IUPAC5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CCO)C(C)(C)C)sc2ccc(F)cc12
InChIInChI=1S/C17H22FNO2S/c1-10-12-9-11(18)5-6-13(12)22-15(10)16(21)19-14(7-8-20)17(2,3)4/h5-6,9,14,20H,7-8H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyULDFOKZXQHMVIR-CQSZACIVSA-N
MW323.43 g/mol
LogP3.88
Rot. Bonds4

About 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide

5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 97339829) has the molecular formula C17H22FNO2S and a molecular weight of 323.43 g/mol. Its IUPAC name is 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID97339829
Molecular FormulaC17H22FNO2S
Molecular Weight323.43 g/mol
Exact Mass323.14
IUPAC Name5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CCO)C(C)(C)C)sc2ccc(F)cc12
InChIInChI=1S/C17H22FNO2S/c1-10-12-9-11(18)5-6-13(12)22-15(10)16(21)19-14(7-8-20)17(2,3)4/h5-6,9,14,20H,7-8H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyULDFOKZXQHMVIR-CQSZACIVSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide (CID 97339829) is 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)N[C@H](CCO)C(C)(C)C)sc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ULDFOKZXQHMVIR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22FNO2S/c1-10-12-9-11(18)5-6-13(12)22-15(10)16(21)19-14(7-8-20)17(2,3)4/h5-6,9,14,20H,7-8H2,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide?
5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 323.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97339829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).