[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

C19H18N2O5S — CID 645526

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5S/c1-11(26-19(23)14-8-17-13(21(14)2)5-6-27-17)18(22)20-9-12-3-4-15-16(7-12)25-10-24-15/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyQFCODGRBTIKMPV-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.83
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 645526) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID645526
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O5S/c1-11(26-19(23)14-8-17-13(21(14)2)5-6-27-17)18(22)20-9-12-3-4-15-16(7-12)25-10-24-15/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyQFCODGRBTIKMPV-UHFFFAOYSA-N
XLogP2.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947850
4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789726
4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789729
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 70789737
4-benzyl-N-[2-(4,5-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789744
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (1,1-dimethyl-propylcarbamoyl)-(4-methoxy-phenyl)-methyl ester
CID 645010

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 645526) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is QFCODGRBTIKMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11(26-19(23)14-8-17-13(21(14)2)5-6-27-17)18(22)20-9-12-3-4-15-16(7-12)25-10-24-15/h3-8,11H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 645526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).