N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H20N2O4S — CID 38869713

IUPACN-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C23H20N2O4S/c26-22(24-14-9-10-19-20(11-14)29-13-28-19)16-6-1-3-7-18(16)25-23(27)17-12-30-21-8-4-2-5-15(17)21/h1,3,6-7,9-12H,2,4-5,8,13H2,(H,24,26)(H,25,27)
InChIKeyAJCSRTDSFFGOLW-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.86
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 38869713) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID38869713
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C23H20N2O4S/c26-22(24-14-9-10-19-20(11-14)29-13-28-19)16-6-1-3-7-18(16)25-23(27)17-12-30-21-8-4-2-5-15(17)21/h1,3,6-7,9-12H,2,4-5,8,13H2,(H,24,26)(H,25,27)
InChIKeyAJCSRTDSFFGOLW-UHFFFAOYSA-N
XLogP4.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 30093549
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 2649687
N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262681
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6010985
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18117743
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 46797275
N-[3-[(Z)-2-phenylethenyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 34239469
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 38869713) is N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AJCSRTDSFFGOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-22(24-14-9-10-19-20(11-14)29-13-28-19)16-6-1-3-7-18(16)25-23(27)17-12-30-21-8-4-2-5-15(17)21/h1,3,6-7,9-12H,2,4-5,8,13H2,(H,24,26)(H,25,27).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 38869713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).