N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide

C24H22N2O4S — CID 1496172

IUPACN-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N2O4S/c27-22(16-10-11-18-19(12-16)30-14-29-18)26-24-21(17-8-4-5-9-20(17)31-24)23(28)25-13-15-6-2-1-3-7-15/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,25,28)(H,26,27)
InChIKeyLREYYAMKKIJFCK-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.54
Rot. Bonds5

About N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1496172) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID1496172
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N2O4S/c27-22(16-10-11-18-19(12-16)30-14-29-18)26-24-21(17-8-4-5-9-20(17)31-24)23(28)25-13-15-6-2-1-3-7-15/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,25,28)(H,26,27)
InChIKeyLREYYAMKKIJFCK-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
methyl N-[2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 41108205
N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22525432
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17012472
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide (CID 1496172) is N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LREYYAMKKIJFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-22(16-10-11-18-19(12-16)30-14-29-18)26-24-21(17-8-4-5-9-20(17)31-24)23(28)25-13-15-6-2-1-3-7-15/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,25,28)(H,26,27).
What are the key properties of N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1496172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).