propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H23N3O5S — CID 19513230

IUPACpropan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)sc2c1CCCC2
InChIInChI=1S/C23H23N3O5S/c1-12(2)31-23(28)20-14-5-3-4-6-19(14)32-22(20)24-21(27)16-10-15(25-26-16)13-7-8-17-18(9-13)30-11-29-17/h7-10,12H,3-6,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyGDZGVGLJYHBOQW-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.56
Rot. Bonds5

About propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19513230) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19513230
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namepropan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)sc2c1CCCC2
InChIInChI=1S/C23H23N3O5S/c1-12(2)31-23(28)20-14-5-3-4-6-19(14)32-22(20)24-21(27)16-10-15(25-26-16)13-7-8-17-18(9-13)30-11-29-17/h7-10,12H,3-6,11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyGDZGVGLJYHBOQW-UHFFFAOYSA-N
XLogP4.56
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
propan-2-yl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4677641
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
ethyl 2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508735
propan-2-yl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508123
propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19513845
propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135803057
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
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-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19513230) is propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GDZGVGLJYHBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-12(2)31-23(28)20-14-5-3-4-6-19(14)32-22(20)24-21(27)16-10-15(25-26-16)13-7-8-17-18(9-13)30-11-29-17/h7-10,12H,3-6,11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19513230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).