N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22N2O3S — CID 44918363

IUPACN,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C19H22N2O3S/c1-12-8-9-14-15(10-12)25-19(17(14)18(23)20-2)21-16(22)11-24-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyVRJHKNAQKKMLRO-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.25
Rot. Bonds5

About N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 44918363) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID44918363
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C19H22N2O3S/c1-12-8-9-14-15(10-12)25-19(17(14)18(23)20-2)21-16(22)11-24-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyVRJHKNAQKKMLRO-UHFFFAOYSA-N
XLogP3.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474868
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
N-methyl-2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475042
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18561001
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773
methyl (6R)-2-[[2-(4-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7642487
(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474877

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 44918363) is N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCC(C)C2.
What is the InChIKey of N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VRJHKNAQKKMLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-12-8-9-14-15(10-12)25-19(17(14)18(23)20-2)21-16(22)11-24-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44918363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).