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

C23H21N3O4S2 — CID 2155112

IUPACethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIInChI=1S/C23H21N3O4S2/c1-2-30-22(29)15-8-10-16(11-9-15)24-19(27)14-32-23-25-18-12-13-31-20(18)21(28)26(23)17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H,24,27)
InChIKeyOCMUDAMSNGDZNB-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.79
Rot. Bonds7

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

ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2155112) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2155112
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Nameethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIInChI=1S/C23H21N3O4S2/c1-2-30-22(29)15-8-10-16(11-9-15)24-19(27)14-32-23-25-18-12-13-31-20(18)21(28)26(23)17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H,24,27)
InChIKeyOCMUDAMSNGDZNB-UHFFFAOYSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2155112) is ethyl 4-[[2-[(4-oxo-3-phenyl-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-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is OCMUDAMSNGDZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-2-30-22(29)15-8-10-16(11-9-15)24-19(27)14-32-23-25-18-12-13-31-20(18)21(28)26(23)17-6-4-3-5-7-17/h3-11H,2,12-14H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 467.57 g/mol, XLogP of 3.79, 7 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-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2155112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).