propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate

C18H16N2O5S — CID 5053236

IUPACpropan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H16N2O5S/c1-9(2)25-18(22)15-10(3)12(7-19)17(26-15)20-16(21)11-4-5-13-14(6-11)24-8-23-13/h4-6,9H,8H2,1-3H3,(H,20,21)
InChIKeyPJUPHQCTGGIREX-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.47
Rot. Bonds4

About propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate

propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 5053236) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID5053236
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namepropan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H16N2O5S/c1-9(2)25-18(22)15-10(3)12(7-19)17(26-15)20-16(21)11-4-5-13-14(6-11)24-8-23-13/h4-6,9H,8H2,1-3H3,(H,20,21)
InChIKeyPJUPHQCTGGIREX-UHFFFAOYSA-N
XLogP3.47
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 648943
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1003102
4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
CID 4227788
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1371064
propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 4578142
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063855

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate (CID 5053236) is propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is PJUPHQCTGGIREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-9(2)25-18(22)15-10(3)12(7-19)17(26-15)20-16(21)11-4-5-13-14(6-11)24-8-23-13/h4-6,9H,8H2,1-3H3,(H,20,21).
What are the key properties of propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate?
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5053236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).