propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H24N2O4S — CID 86983189

IUPACpropan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CCn2ccccc2=O)sc2c1CCCC2
InChIInChI=1S/C20H24N2O4S/c1-13(2)26-20(25)18-14-7-3-4-8-15(14)27-19(18)21-16(23)10-12-22-11-6-5-9-17(22)24/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,21,23)
InChIKeyKGWCFEDAGQFHHG-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.38
Rot. Bonds6

About propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 86983189) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID86983189
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namepropan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CCn2ccccc2=O)sc2c1CCCC2
InChIInChI=1S/C20H24N2O4S/c1-13(2)26-20(25)18-14-7-3-4-8-15(14)27-19(18)21-16(23)10-12-22-11-6-5-9-17(22)24/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,21,23)
InChIKeyKGWCFEDAGQFHHG-UHFFFAOYSA-N
XLogP3.38
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
propan-2-yl 2-[3-(benzotriazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1256865
propan-2-yl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22200148
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3341185
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
propan-2-yl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5236162
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
ethyl 2-(3-indol-1-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560688
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774441

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 86983189) is propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)CCn2ccccc2=O)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KGWCFEDAGQFHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13(2)26-20(25)18-14-7-3-4-8-15(14)27-19(18)21-16(23)10-12-22-11-6-5-9-17(22)24/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,21,23).
What are the key properties of propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 86983189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).