(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

C20H24N2O3S — CID 95109013

IUPAC(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCc2sc(C(=O)N(C)C)cc2C1
InChIInChI=1S/C20H24N2O3S/c1-22(2)20(24)18-11-15-10-13(8-9-17(15)26-18)19(23)21-12-14-6-4-5-7-16(14)25-3/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyHOGNKSRGBBRGEI-ZDUSSCGKSA-N
MW372.49 g/mol
LogP2.88
Rot. Bonds5

About (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide

(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (PubChem CID 95109013) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
PubChem CID95109013
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1CCc2sc(C(=O)N(C)C)cc2C1
InChIInChI=1S/C20H24N2O3S/c1-22(2)20(24)18-11-15-10-13(8-9-17(15)26-18)19(23)21-12-14-6-4-5-7-16(14)25-3/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyHOGNKSRGBBRGEI-ZDUSSCGKSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide with MolForge

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Related Compounds

5-N-(2-ethylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53187998
5-N-[(3-ethoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53188035
2-N,2-N-diethyl-5-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53203726
5-N-(1-benzylpiperidin-4-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 53187983
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
N-[(2-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640377
N-[1-(2-methoxyphenyl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43060697
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7533456
N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110689662
(5R)-5-N-(4-fluoro-3-methylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109081
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623334
(5S)-5-N-(4-fluoro-3-methylphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109082

Frequently Asked Questions

What is the IUPAC name of (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The IUPAC name of (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide (CID 95109013) is (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide.
What is the SMILES notation for (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The canonical SMILES for (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is COc1ccccc1CNC(=O)[C@H]1CCc2sc(C(=O)N(C)C)cc2C1.
What is the InChIKey of (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
The InChIKey is HOGNKSRGBBRGEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-22(2)20(24)18-11-15-10-13(8-9-17(15)26-18)19(23)21-12-14-6-4-5-7-16(14)25-3/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide?
(5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-N-[(2-methoxyphenyl)methyl]-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide is sourced from PubChem (CID 95109013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).