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

C25H26N2O6S — CID 24600422

IUPACpropan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C25H26N2O6S/c1-14(2)33-25(31)22-18-10-6-7-11-19(18)34-23(22)26-20(28)13-32-21(29)12-27-15(3)16-8-4-5-9-17(16)24(27)30/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,26,28)
InChIKeyNRGFTWJYJRSEJP-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.80
Rot. Bonds7

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

propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 24600422) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID24600422
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Namepropan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C25H26N2O6S/c1-14(2)33-25(31)22-18-10-6-7-11-19(18)34-23(22)26-20(28)13-32-21(29)12-27-15(3)16-8-4-5-9-17(16)24(27)30/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,26,28)
InChIKeyNRGFTWJYJRSEJP-UHFFFAOYSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42980106
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
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-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
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] pyridine-4-carboxylate
CID 2454611
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
[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
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NRGFTWJYJRSEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-14(2)33-25(31)22-18-10-6-7-11-19(18)34-23(22)26-20(28)13-32-21(29)12-27-15(3)16-8-4-5-9-17(16)24(27)30/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,26,28).
What are the key properties of propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 3.80, 7 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-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 24600422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).