propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H25NO6S — CID 8613425

IUPACpropan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C19H25NO6S/c1-11(2)26-19(24)17-13-6-4-5-7-14(13)27-18(17)20-15(22)10-25-16(23)9-8-12(3)21/h11H,4-10H2,1-3H3,(H,20,22)
InChIKeyHKAZXGZLDHKVMK-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.04
Rot. Bonds8

About propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8613425) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8613425
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namepropan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C19H25NO6S/c1-11(2)26-19(24)17-13-6-4-5-7-14(13)27-18(17)20-15(22)10-25-16(23)9-8-12(3)21/h11H,4-10H2,1-3H3,(H,20,22)
InChIKeyHKAZXGZLDHKVMK-UHFFFAOYSA-N
XLogP3.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
propan-2-yl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414274
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-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42980106
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 2454611
propan-2-yl 2-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3917814
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3341185
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
[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
propan-2-yl 2-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42969421
propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24600422

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8613425) is propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)CCC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HKAZXGZLDHKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-11(2)26-19(24)17-13-6-4-5-7-14(13)27-18(17)20-15(22)10-25-16(23)9-8-12(3)21/h11H,4-10H2,1-3H3,(H,20,22).
What are the key properties of propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8613425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).