N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C25H21N3O4S2 — CID 2132733

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C25H21N3O4S2/c1-2-10-28-24(30)22-18(17-6-4-3-5-7-17)13-33-23(22)27-25(28)34-14-21(29)26-12-16-8-9-19-20(11-16)32-15-31-19/h2-9,11,13H,1,10,12,14-15H2,(H,26,29)
InChIKeyJPPCEDYDADQZDW-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.45
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2132733) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID2132733
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C25H21N3O4S2/c1-2-10-28-24(30)22-18(17-6-4-3-5-7-17)13-33-23(22)27-25(28)34-14-21(29)26-12-16-8-9-19-20(11-16)32-15-31-19/h2-9,11,13H,1,10,12,14-15H2,(H,26,29)
InChIKeyJPPCEDYDADQZDW-UHFFFAOYSA-N
XLogP4.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2132733) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JPPCEDYDADQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-2-10-28-24(30)22-18(17-6-4-3-5-7-17)13-33-23(22)27-25(28)34-14-21(29)26-12-16-8-9-19-20(11-16)32-15-31-19/h2-9,11,13H,1,10,12,14-15H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 491.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2132733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).