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

C22H21N3O3S2 — CID 2155116

IUPACN-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIInChI=1S/C22H21N3O3S2/c1-2-28-17-10-8-15(9-11-17)23-19(26)14-30-22-24-18-12-13-29-20(18)21(27)25(22)16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,23,26)
InChIKeyPJPALZRVAGSBAL-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.01
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2155116) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2155116
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC NameN-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIInChI=1S/C22H21N3O3S2/c1-2-28-17-10-8-15(9-11-17)23-19(26)14-30-22-24-18-12-13-29-20(18)21(27)25(22)16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,23,26)
InChIKeyPJPALZRVAGSBAL-UHFFFAOYSA-N
XLogP4.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2155116) is N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PJPALZRVAGSBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-2-28-17-10-8-15(9-11-17)23-19(26)14-30-22-24-18-12-13-29-20(18)21(27)25(22)16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2155116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).