N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H23N3O4S2 — CID 5226939

IUPACN-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIInChI=1S/C23H23N3O4S2/c1-3-30-16-10-8-15(9-11-16)24-20(27)14-32-23-25-17-12-13-31-21(17)22(28)26(23)18-6-4-5-7-19(18)29-2/h4-11H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyNKNJAYRDBPCCJL-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.02
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5226939) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5226939
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC NameN-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIInChI=1S/C23H23N3O4S2/c1-3-30-16-10-8-15(9-11-16)24-20(27)14-32-23-25-17-12-13-31-21(17)22(28)26(23)18-6-4-5-7-19(18)29-2/h4-11H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyNKNJAYRDBPCCJL-UHFFFAOYSA-N
XLogP4.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-methoxyphenyl)-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155273
1-(4-Ethoxyphenyl)-3-[(5-ethyl-4,6-dihydroxy-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 2950349
N-(2,4-dimethoxyphenyl)-2-{[3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]thio}acetamide
CID 3239306
2-[(4-hydroxy-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
CID 1299166
2-[(2E)-2-[(4-Ethoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-YL]-N-phenylacetamide
CID 135472706
2-[(2-anilino-2-oxoethyl)thio]-N-(2-ethoxyphenyl)acetamide
CID 734344
3-(4-ethoxyphenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756751
N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2052841
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155116
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253
N-cyclohexyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155260
3-(4-Methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155295

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5226939) is N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is NKNJAYRDBPCCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-3-30-16-10-8-15(9-11-16)24-20(27)14-32-23-25-17-12-13-31-21(17)22(28)26(23)18-6-4-5-7-19(18)29-2/h4-11H,3,12-14H2,1-2H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5226939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).