N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H15NO3S — CID 2582289

IUPACN-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15NO3S/c18-16(15-7-10-3-1-2-4-14(10)21-15)17-11-5-6-12-13(8-11)20-9-19-12/h5-8H,1-4,9H2,(H,17,18)
InChIKeyCTADXMCCOCPHBS-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.61
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 2582289) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID2582289
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H15NO3S/c18-16(15-7-10-3-1-2-4-14(10)21-15)17-11-5-6-12-13(8-11)20-9-19-12/h5-8H,1-4,9H2,(H,17,18)
InChIKeyCTADXMCCOCPHBS-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9145501
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3662189
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]propanoic acid
CID 119252527

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 2582289) is N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CTADXMCCOCPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-16(15-7-10-3-1-2-4-14(10)21-15)17-11-5-6-12-13(8-11)20-9-19-12/h5-8H,1-4,9H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2582289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).