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

C17H17NO2S — CID 106912608

IUPACN-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=Cc1cccc(NC(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C17H17NO2S/c19-11-12-5-4-7-14(9-12)18-17(20)16-10-13-6-2-1-3-8-15(13)21-16/h4-5,7,9-11H,1-3,6,8H2,(H,18,20)
InChIKeyQRAXBZMAOGEGJV-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.08
Rot. Bonds3

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

N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 106912608) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID106912608
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC NameN-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=Cc1cccc(NC(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C17H17NO2S/c19-11-12-5-4-7-14(9-12)18-17(20)16-10-13-6-2-1-3-8-15(13)21-16/h4-5,7,9-11H,1-3,6,8H2,(H,18,20)
InChIKeyQRAXBZMAOGEGJV-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
N-[3-(thiophene-2-carbonylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 31520701
N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-[3-(cyclopropylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 26993790
N-pyridin-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 1247581
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
N-(6-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 104820566
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801

Frequently Asked Questions

What is the IUPAC name of N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 106912608) is N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=Cc1cccc(NC(=O)c2cc3c(s2)CCCCC3)c1.
What is the InChIKey of N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is QRAXBZMAOGEGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-11-12-5-4-7-14(9-12)18-17(20)16-10-13-6-2-1-3-8-15(13)21-16/h4-5,7,9-11H,1-3,6,8H2,(H,18,20).
What are the key properties of N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 299.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 106912608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).