N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide

C12H12FNO3S — CID 81104594

IUPACN-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(O)CO)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H12FNO3S/c13-8-2-1-7-3-11(18-10(7)4-8)12(17)14-5-9(16)6-15/h1-4,9,15-16H,5-6H2,(H,14,17)
InChIKeyQPSNMCUUGMAFRF-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.12
Rot. Bonds4

About N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 81104594) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID81104594
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC NameN-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(O)CO)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H12FNO3S/c13-8-2-1-7-3-11(18-10(7)4-8)12(17)14-5-9(16)6-15/h1-4,9,15-16H,5-6H2,(H,14,17)
InChIKeyQPSNMCUUGMAFRF-UHFFFAOYSA-N
XLogP1.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 81104594) is N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NCC(O)CO)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is QPSNMCUUGMAFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c13-8-2-1-7-3-11(18-10(7)4-8)12(17)14-5-9(16)6-15/h1-4,9,15-16H,5-6H2,(H,14,17).
What are the key properties of N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81104594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).