2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide

C23H20N4O2S2 — CID 3651709

IUPAC2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccccc1
InChIInChI=1S/C23H20N4O2S2/c1-2-13-26(18-9-4-3-5-10-18)20(28)16-31-23-25-19-11-14-30-21(19)22(29)27(23)15-17-8-6-7-12-24-17/h2-12,14H,1,13,15-16H2
InChIKeyCHNWBLFBBQFNEI-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide

2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide (PubChem CID 3651709) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
PubChem CID3651709
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccccc1
InChIInChI=1S/C23H20N4O2S2/c1-2-13-26(18-9-4-3-5-10-18)20(28)16-31-23-25-19-11-14-30-21(19)22(29)27(23)15-17-8-6-7-12-24-17/h2-12,14H,1,13,15-16H2
InChIKeyCHNWBLFBBQFNEI-UHFFFAOYSA-N
XLogP4.21
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide (CID 3651709) is 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccccc1.
What is the InChIKey of 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is CHNWBLFBBQFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-2-13-26(18-9-4-3-5-10-18)20(28)16-31-23-25-19-11-14-30-21(19)22(29)27(23)15-17-8-6-7-12-24-17/h2-12,14H,1,13,15-16H2.
What are the key properties of 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide?
2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 448.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 3651709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).