methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23NO3S — CID 7596939

IUPACmethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccc(C)cc2C)sc2c1CCCC2
InChIInChI=1S/C20H23NO3S/c1-12-8-9-14(13(2)10-12)11-17(22)21-19-18(20(23)24-3)15-6-4-5-7-16(15)25-19/h8-10H,4-7,11H2,1-3H3,(H,21,22)
InChIKeyAYPNSXMFUCWYHN-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.21
Rot. Bonds4

About methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7596939) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7596939
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccc(C)cc2C)sc2c1CCCC2
InChIInChI=1S/C20H23NO3S/c1-12-8-9-14(13(2)10-12)11-17(22)21-19-18(20(23)24-3)15-6-4-5-7-16(15)25-19/h8-10H,4-7,11H2,1-3H3,(H,21,22)
InChIKeyAYPNSXMFUCWYHN-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44992377
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
methyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16848137
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
dimethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44918850
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7596939) is methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2ccc(C)cc2C)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AYPNSXMFUCWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-12-8-9-14(13(2)10-12)11-17(22)21-19-18(20(23)24-3)15-6-4-5-7-16(15)25-19/h8-10H,4-7,11H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7596939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).