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

C17H18N2O4S2 — CID 2155316

IUPACethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2
InChIInChI=1S/C17H18N2O4S2/c1-3-23-14(20)10-25-17-18-13-8-9-24-15(13)16(21)19(17)11-4-6-12(22-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyHACFZLKPIVLXCH-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.54
Rot. Bonds6

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

ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 2155316) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID2155316
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Nameethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2
InChIInChI=1S/C17H18N2O4S2/c1-3-23-14(20)10-25-17-18-13-8-9-24-15(13)16(21)19(17)11-4-6-12(22-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyHACFZLKPIVLXCH-UHFFFAOYSA-N
XLogP2.54
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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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
Ethyl 2-imino-3-(4-methoxyphenyl)-4-methyl-2,3-dihydrothiazole-5-carboxylate
CID 748847
3-(4-Methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone
CID 1241395
3-(4-ethoxyphenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756751
2-(Ethylimino)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 1285995
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155116
3-(4-Methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155295
2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2155300
2-((3-(4-Ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155337
2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]thio}-N-(4-methoxyphenyl)acetamide
CID 3236493
Ethyl 2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 3243148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate (CID 2155316) is ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2.
What is the InChIKey of ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is HACFZLKPIVLXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-3-23-14(20)10-25-17-18-13-8-9-24-15(13)16(21)19(17)11-4-6-12(22-2)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 378.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2155316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).