1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide

C20H20N2O3S — CID 55689207

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccsc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O3S/c1-13-9-17(20(23)21-11-15-5-8-26-12-15)14(2)22(13)16-3-4-18-19(10-16)25-7-6-24-18/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,21,23)
InChIKeyRLHPKOXQONUESI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.86
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide (PubChem CID 55689207) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
PubChem CID55689207
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccsc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O3S/c1-13-9-17(20(23)21-11-15-5-8-26-12-15)14(2)22(13)16-3-4-18-19(10-16)25-7-6-24-18/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,21,23)
InChIKeyRLHPKOXQONUESI-UHFFFAOYSA-N
XLogP3.86
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide (CID 55689207) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccsc2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is RLHPKOXQONUESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-9-17(20(23)21-11-15-5-8-26-12-15)14(2)22(13)16-3-4-18-19(10-16)25-7-6-24-18/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,21,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 55689207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).