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

C22H21N3O4S2 — CID 5098651

IUPACN-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIInChI=1S/C22H21N3O4S2/c1-28-15-9-7-14(8-10-15)23-19(26)13-31-22-24-16-11-12-30-20(16)21(27)25(22)17-5-3-4-6-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,23,26)
InChIKeyHBPXFVAGBHUKTJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.63
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5098651) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5098651
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIInChI=1S/C22H21N3O4S2/c1-28-15-9-7-14(8-10-15)23-19(26)13-31-22-24-16-11-12-30-20(16)21(27)25(22)17-5-3-4-6-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,23,26)
InChIKeyHBPXFVAGBHUKTJ-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.63
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
2-(5-Benzyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1073879
3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2166593
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-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
3-(4-Methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone
CID 1241395
2-[(4-hydroxy-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
CID 1299166
3-(4-ethoxyphenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756751
2-(4,6-Dihydroxy-pyrimidin-2-ylsulfanyl)-N-(2,4-dimethoxy-phenyl)-acetamide
CID 864696
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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5098651) is N-(4-methoxyphenyl)-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-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is HBPXFVAGBHUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-28-15-9-7-14(8-10-15)23-19(26)13-31-22-24-16-11-12-30-20(16)21(27)25(22)17-5-3-4-6-18(17)29-2/h3-10H,11-13H2,1-2H3,(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 455.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5098651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).