N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C24H24N4O4S2 — CID 4589215

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1OC
InChIInChI=1S/C24H24N4O4S2/c1-31-19-7-6-16(13-20(19)32-2)8-11-26-21(29)15-34-24-27-18-9-12-33-22(18)23(30)28(24)14-17-5-3-4-10-25-17/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,26,29)
InChIKeyRPSVQFIWXDSZAY-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.37
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 4589215) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID4589215
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1OC
InChIInChI=1S/C24H24N4O4S2/c1-31-19-7-6-16(13-20(19)32-2)8-11-26-21(29)15-34-24-27-18-9-12-33-22(18)23(30)28(24)14-17-5-3-4-10-25-17/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,26,29)
InChIKeyRPSVQFIWXDSZAY-UHFFFAOYSA-N
XLogP3.37
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 4589215) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is RPSVQFIWXDSZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-31-19-7-6-16(13-20(19)32-2)8-11-26-21(29)15-34-24-27-18-9-12-33-22(18)23(30)28(24)14-17-5-3-4-10-25-17/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 496.61 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-oxo-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4589215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).