N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C17H19NO2S — CID 64794010

IUPACN-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1c(O)cccc1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H19NO2S/c1-11-13(7-5-8-14(11)19)18-17(20)16-10-12-6-3-2-4-9-15(12)21-16/h5,7-8,10,19H,2-4,6,9H2,1H3,(H,18,20)
InChIKeyZOXBFKNIUFGDLY-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.28
Rot. Bonds2

About N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 64794010) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID64794010
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1c(O)cccc1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H19NO2S/c1-11-13(7-5-8-14(11)19)18-17(20)16-10-12-6-3-2-4-9-15(12)21-16/h5,7-8,10,19H,2-4,6,9H2,1H3,(H,18,20)
InChIKeyZOXBFKNIUFGDLY-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914
N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
N-[2-(ethylaminomethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119440726
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
N-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbonylamino)phenyl]phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxamide
CID 139573067
N-(6-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 104820566

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 64794010) is N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is Cc1c(O)cccc1NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is ZOXBFKNIUFGDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-13(7-5-8-14(11)19)18-17(20)16-10-12-6-3-2-4-9-15(12)21-16/h5,7-8,10,19H,2-4,6,9H2,1H3,(H,18,20).
What are the key properties of N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 64794010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).