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

C24H23N3O5S2 — CID 2155301

IUPACethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)cc2)SCC3)cc1
InChIInChI=1S/C24H23N3O5S2/c1-3-32-23(30)15-4-6-16(7-5-15)25-20(28)14-34-24-26-19-12-13-33-21(19)22(29)27(24)17-8-10-18(31-2)11-9-17/h4-11H,3,12-14H2,1-2H3,(H,25,28)
InChIKeyBQAFJRXIESOAQP-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.80
Rot. Bonds8

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

ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 2155301) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID2155301
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Nameethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)cc2)SCC3)cc1
InChIInChI=1S/C24H23N3O5S2/c1-3-32-23(30)15-4-6-16(7-5-15)25-20(28)14-34-24-26-19-12-13-33-21(19)22(29)27(24)17-8-10-18(31-2)11-9-17/h4-11H,3,12-14H2,1-2H3,(H,25,28)
InChIKeyBQAFJRXIESOAQP-UHFFFAOYSA-N
XLogP3.80
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3442212
ethyl 4-[[2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 5055528
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2155323
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4106593
N-(4-methoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430801
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563209
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 20902279
ethyl 2-[[2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3503946
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4115991
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
N-(2,4-dimethoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3239306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 2155301) is ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)cc2)SCC3)cc1.
What is the InChIKey of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BQAFJRXIESOAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-3-32-23(30)15-4-6-16(7-5-15)25-20(28)14-34-24-26-19-12-13-33-21(19)22(29)27(24)17-8-10-18(31-2)11-9-17/h4-11H,3,12-14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 497.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2155301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).