N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H18FNO2S — CID 111566093

IUPACN-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(O)c1ccccc1F)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18FNO2S/c18-13-7-3-2-6-12(13)14(20)10-19-17(21)16-9-11-5-1-4-8-15(11)22-16/h2-3,6-7,9,14,20H,1,4-5,8,10H2,(H,19,21)
InChIKeyXZWDIMWGSPJWGT-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.23
Rot. Bonds4

About N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 111566093) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID111566093
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC NameN-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(O)c1ccccc1F)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18FNO2S/c18-13-7-3-2-6-12(13)14(20)10-19-17(21)16-9-11-5-1-4-8-15(11)22-16/h2-3,6-7,9,14,20H,1,4-5,8,10H2,(H,19,21)
InChIKeyXZWDIMWGSPJWGT-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 56515138
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
N-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 96522518
N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 38805142
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 34487305
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1H-indene-4-carboxamide
CID 126780932
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
1-(3-fluorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]cyclobutane-1-carboxamide
CID 111791808
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 111566093) is N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NCC(O)c1ccccc1F)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XZWDIMWGSPJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c18-13-7-3-2-6-12(13)14(20)10-19-17(21)16-9-11-5-1-4-8-15(11)22-16/h2-3,6-7,9,14,20H,1,4-5,8,10H2,(H,19,21).
What are the key properties of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 111566093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).