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

C21H25NO3S — CID 23831979

IUPAC[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-4-17(20(23)22-16-10-9-13(2)14(3)11-16)25-21(24)19-12-15-7-5-6-8-18(15)26-19/h9-12,17H,4-8H2,1-3H3,(H,22,23)
InChIKeyZGGIVNMCGATIEE-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.82
Rot. Bonds5

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

[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23831979) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23831979
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-4-17(20(23)22-16-10-9-13(2)14(3)11-16)25-21(24)19-12-15-7-5-6-8-18(15)26-19/h9-12,17H,4-8H2,1-3H3,(H,22,23)
InChIKeyZGGIVNMCGATIEE-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-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773779
[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23860398
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23860526
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 25043772
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23744651
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238550

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23831979) is [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is ZGGIVNMCGATIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-17(20(23)22-16-10-9-13(2)14(3)11-16)25-21(24)19-12-15-7-5-6-8-18(15)26-19/h9-12,17H,4-8H2,1-3H3,(H,22,23).
What are the key properties of [1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-(3,4-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-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23831979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).