N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

C16H15NO2S — CID 833794

IUPACN-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESO=Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C16H15NO2S/c18-10-13-12-8-4-5-9-14(12)20-16(13)17-15(19)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,19)
InChIKeyFTKFWBRBQCQSHY-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.69
Rot. Bonds3

About N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (PubChem CID 833794) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
PubChem CID833794
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameN-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
SMILESO=Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C16H15NO2S/c18-10-13-12-8-4-5-9-14(12)20-16(13)17-15(19)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,19)
InChIKeyFTKFWBRBQCQSHY-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.69
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-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 832523
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 23739611
2-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbaldehyde
CID 143029616
2-benzamido-N-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1268401
2-benzamido-N-[(2R)-2,3-dihydroxypropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1112368
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
(2-benzamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl-cyclohexylazanium
CID 7047214
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348

Frequently Asked Questions

What is the IUPAC name of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The IUPAC name of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide (CID 833794) is N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide.
What is the SMILES notation for N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The canonical SMILES for N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is O=Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
The InChIKey is FTKFWBRBQCQSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-10-13-12-8-4-5-9-14(12)20-16(13)17-15(19)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,19).
What are the key properties of N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide?
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide has a molecular weight of 285.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 833794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).