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

C18H21NO2S — CID 110904718

IUPACN-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)Nc3ccccc3C(C)O)cc2C1
InChIInChI=1S/C18H21NO2S/c1-11-7-8-16-13(9-11)10-17(22-16)18(21)19-15-6-4-3-5-14(15)12(2)20/h3-6,10-12,20H,7-9H2,1-2H3,(H,19,21)
InChIKeyPGJFYAHOJBPHOK-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.18
Rot. Bonds3

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

N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 110904718) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID110904718
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)Nc3ccccc3C(C)O)cc2C1
InChIInChI=1S/C18H21NO2S/c1-11-7-8-16-13(9-11)10-17(22-16)18(21)19-15-6-4-3-5-14(15)12(2)20/h3-6,10-12,20H,7-9H2,1-2H3,(H,19,21)
InChIKeyPGJFYAHOJBPHOK-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N-[2-(dimethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43063972
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
(5R)-5-methyl-N-quinolin-8-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40813465
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402563
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 110904718) is N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)Nc3ccccc3C(C)O)cc2C1.
What is the InChIKey of N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PGJFYAHOJBPHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-11-7-8-16-13(9-11)10-17(22-16)18(21)19-15-6-4-3-5-14(15)12(2)20/h3-6,10-12,20H,7-9H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110904718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).