1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

C20H20N2O4S — CID 55581266

IUPAC1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20N2O4S/c1-2-7-21(12-16-4-3-8-27-16)20(24)14-9-19(23)22(11-14)15-5-6-17-18(10-15)26-13-25-17/h2-6,8,10,14H,1,7,9,11-13H2
InChIKeyYQQJXNMTOURFKQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.04
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 55581266) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID55581266
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20N2O4S/c1-2-7-21(12-16-4-3-8-27-16)20(24)14-9-19(23)22(11-14)15-5-6-17-18(10-15)26-13-25-17/h2-6,8,10,14H,1,7,9,11-13H2
InChIKeyYQQJXNMTOURFKQ-UHFFFAOYSA-N
XLogP3.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methoxyphenyl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 39992942
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 38589941
N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119271491
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
N-benzyl-1-(3,4-dimethoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 55600017
N-(furan-2-ylmethyl)-1-(4-methylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 134059206
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-thiophen-2-ylacetamide
CID 43971300
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 55581266) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is C=CCN(Cc1cccs1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is YQQJXNMTOURFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-7-21(12-16-4-3-8-27-16)20(24)14-9-19(23)22(11-14)15-5-6-17-18(10-15)26-13-25-17/h2-6,8,10,14H,1,7,9,11-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55581266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).