[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H25NO3S — CID 23860398

IUPAC[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H25NO3S/c1-4-17(20(23)22-16-10-7-8-13(2)14(16)3)25-21(24)19-12-15-9-5-6-11-18(15)26-19/h7-8,10,12,17H,4-6,9,11H2,1-3H3,(H,22,23)
InChIKeyYDSSRVUVZLIQIH-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.82
Rot. Bonds5

About [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23860398) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23860398
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H25NO3S/c1-4-17(20(23)22-16-10-7-8-13(2)14(16)3)25-21(24)19-12-15-9-5-6-11-18(15)26-19/h7-8,10,12,17H,4-6,9,11H2,1-3H3,(H,22,23)
InChIKeyYDSSRVUVZLIQIH-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23860526
[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23831979
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999658
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23774046
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 25043772
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773779

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23860398) is [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is YDSSRVUVZLIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-17(20(23)22-16-10-7-8-13(2)14(16)3)25-21(24)19-12-15-9-5-6-11-18(15)26-19/h7-8,10,12,17H,4-6,9,11H2,1-3H3,(H,22,23).
What are the key properties of [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23860398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).