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

C19H22N2O3S — CID 23860526

IUPAC[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ncccc1C
InChIInChI=1S/C19H22N2O3S/c1-3-14(18(22)21-17-12(2)7-6-10-20-17)24-19(23)16-11-13-8-4-5-9-15(13)25-16/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,20,21,22)
InChIKeyBMMGGQAYMUQXIG-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.90
Rot. Bonds5

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

[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23860526) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23860526
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ncccc1C
InChIInChI=1S/C19H22N2O3S/c1-3-14(18(22)21-17-12(2)7-6-10-20-17)24-19(23)16-11-13-8-4-5-9-15(13)25-16/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,20,21,22)
InChIKeyBMMGGQAYMUQXIG-UHFFFAOYSA-N
XLogP3.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[1-(2,3-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23860398
[1-(3,4-dimethylanilino)-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23831979
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972320
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
[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
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 25043772
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999658
[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
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623230

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23860526) is [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1ncccc1C.
What is the InChIKey of [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is BMMGGQAYMUQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-14(18(22)21-17-12(2)7-6-10-20-17)24-19(23)16-11-13-8-4-5-9-15(13)25-16/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,20,21,22).
What are the key properties of [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23860526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).