N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H19NO3S — CID 17172952

IUPACN-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2csc3c2CCCC3)cc1OC
InChIInChI=1S/C17H19NO3S/c1-20-14-8-7-11(9-15(14)21-2)18-17(19)13-10-22-16-6-4-3-5-12(13)16/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyMHGPISFHFNHHHS-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.90
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17172952) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17172952
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2csc3c2CCCC3)cc1OC
InChIInChI=1S/C17H19NO3S/c1-20-14-8-7-11(9-15(14)21-2)18-17(19)13-10-22-16-6-4-3-5-12(13)16/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyMHGPISFHFNHHHS-UHFFFAOYSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154852349
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-[5-[(2-methoxyacetyl)amino]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131944660
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131914496
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
N-[3-[(Z)-2-phenylethenyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 34239469
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835566
1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
CID 18871810
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17172952) is N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2csc3c2CCCC3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MHGPISFHFNHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-20-14-8-7-11(9-15(14)21-2)18-17(19)13-10-22-16-6-4-3-5-12(13)16/h7-10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17172952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).