N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H16ClNO2S — CID 64788914

IUPACN-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(O)cc1Cl)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H16ClNO2S/c17-12-9-11(19)6-7-13(12)18-16(20)15-8-10-4-2-1-3-5-14(10)21-15/h6-9,19H,1-5H2,(H,18,20)
InChIKeyAVWYEUJPIQRTNE-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.63
Rot. Bonds2

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

N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 64788914) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID64788914
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(O)cc1Cl)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H16ClNO2S/c17-12-9-11(19)6-7-13(12)18-16(20)15-8-10-4-2-1-3-5-14(10)21-15/h6-9,19H,1-5H2,(H,18,20)
InChIKeyAVWYEUJPIQRTNE-UHFFFAOYSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-hydroxybenzoic acid
CID 61406156
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
N-(2-amino-4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 29300465
N-(5-bromo-2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63531172
N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2671075
N-(2-bromo-5-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81261816
N-(5-bromo-2-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 62908077
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 64788914) is N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(Nc1ccc(O)cc1Cl)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is AVWYEUJPIQRTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-12-9-11(19)6-7-13(12)18-16(20)15-8-10-4-2-1-3-5-14(10)21-15/h6-9,19H,1-5H2,(H,18,20).
What are the key properties of N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 321.83 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 64788914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).