3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide

C17H16N2O2S — CID 97216887

IUPAC3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cccc(C(=O)N[C@@H]2CSc3ccccc32)c1
InChIInChI=1S/C17H16N2O2S/c1-18-16(20)11-5-4-6-12(9-11)17(21)19-14-10-22-15-8-3-2-7-13(14)15/h2-9,14H,10H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1
InChIKeyCWDKBGOLPRGRFH-CQSZACIVSA-N
MW312.39 g/mol
LogP2.62
Rot. Bonds3

About 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide

3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide (PubChem CID 97216887) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide
PubChem CID97216887
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cccc(C(=O)N[C@@H]2CSc3ccccc32)c1
InChIInChI=1S/C17H16N2O2S/c1-18-16(20)11-5-4-6-12(9-11)17(21)19-14-10-22-15-8-3-2-7-13(14)15/h2-9,14H,10H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1
InChIKeyCWDKBGOLPRGRFH-CQSZACIVSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
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N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
CID 9118142
3-(2,3-dihydro-1-benzothiophen-3-ylamino)-N,2,2-trimethylpropanamide
CID 113424278
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide (CID 97216887) is 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide is CNC(=O)c1cccc(C(=O)N[C@@H]2CSc3ccccc32)c1.
What is the InChIKey of 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is CWDKBGOLPRGRFH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-18-16(20)11-5-4-6-12(9-11)17(21)19-14-10-22-15-8-3-2-7-13(14)15/h2-9,14H,10H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1.
What are the key properties of 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide?
3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 312.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3S)-2,3-dihydro-1-benzothiophen-3-yl]-1-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 97216887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).