propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H19NO5S — CID 1017969

IUPACpropan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCC2
InChIInChI=1S/C19H19NO5S/c1-10(2)25-19(22)16-12-4-3-5-15(12)26-18(16)20-17(21)11-6-7-13-14(8-11)24-9-23-13/h6-8,10H,3-5,9H2,1-2H3,(H,20,21)
InChIKeyYEGBWJYOLNMKNI-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.78
Rot. Bonds4

About propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1017969) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1017969
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namepropan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCC2
InChIInChI=1S/C19H19NO5S/c1-10(2)25-19(22)16-12-4-3-5-15(12)26-18(16)20-17(21)11-6-7-13-14(8-11)24-9-23-13/h6-8,10H,3-5,9H2,1-2H3,(H,20,21)
InChIKeyYEGBWJYOLNMKNI-UHFFFAOYSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
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
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-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
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
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1003102
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
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3301608
propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5051542
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1017969) is propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc2c1CCC2.
What is the InChIKey of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YEGBWJYOLNMKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-10(2)25-19(22)16-12-4-3-5-15(12)26-18(16)20-17(21)11-6-7-13-14(8-11)24-9-23-13/h6-8,10H,3-5,9H2,1-2H3,(H,20,21).
What are the key properties of propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1017969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).