2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C26H25N3O3S2 — CID 1304000

IUPAC2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C26H25N3O3S2/c1-17-9-11-18(12-10-17)21-15-33-24-23(21)25(31)29(19-6-3-2-4-7-19)26(28-24)34-16-22(30)27-14-20-8-5-13-32-20/h2-4,6-7,9-12,15,20H,5,8,13-14,16H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyPHQAFMMXAQZJPR-FQEVSTJZSA-N
MW491.64 g/mol
LogP4.81
Rot. Bonds7

About 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 1304000) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID1304000
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC Name2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C26H25N3O3S2/c1-17-9-11-18(12-10-17)21-15-33-24-23(21)25(31)29(19-6-3-2-4-7-19)26(28-24)34-16-22(30)27-14-20-8-5-13-32-20/h2-4,6-7,9-12,15,20H,5,8,13-14,16H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyPHQAFMMXAQZJPR-FQEVSTJZSA-N
XLogP4.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23410664
N-[[(2S)-oxolan-2-yl]methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 983919
2-[5-(4-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3565261
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46270136
(2R)-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 30826271
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 41101843
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7207660

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 1304000) is 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-c2csc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is PHQAFMMXAQZJPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-17-9-11-18(12-10-17)21-15-33-24-23(21)25(31)29(19-6-3-2-4-7-19)26(28-24)34-16-22(30)27-14-20-8-5-13-32-20/h2-4,6-7,9-12,15,20H,5,8,13-14,16H2,1H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1304000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).