ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C25H25N3O4S2 — CID 20902279

IUPACethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SCC3)cc1
InChIInChI=1S/C25H25N3O4S2/c1-2-32-24(31)18-8-10-19(11-9-18)26-21(29)16-34-25-27-20-13-15-33-22(20)23(30)28(25)14-12-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,26,29)
InChIKeySQOOQASIXFGVIV-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.04
Rot. Bonds9

About ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 20902279) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID20902279
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Nameethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SCC3)cc1
InChIInChI=1S/C25H25N3O4S2/c1-2-32-24(31)18-8-10-19(11-9-18)26-21(29)16-34-25-27-20-13-15-33-22(20)23(30)28(25)14-12-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,26,29)
InChIKeySQOOQASIXFGVIV-UHFFFAOYSA-N
XLogP4.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5055528
N-(4-acetamidophenyl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27396681
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2155301
2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6624314
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 20902198
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27563924
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27558267
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1162626
N-(3,4-dichlorophenyl)-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18561619
N-(4-ethoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430803
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 20902206

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 20902279) is ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SCC3)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SQOOQASIXFGVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-2-32-24(31)18-8-10-19(11-9-18)26-21(29)16-34-25-27-20-13-15-33-22(20)23(30)28(25)14-12-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 495.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 20902279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).