2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H23N3O3S2 — CID 40915156

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3nc(SCC(=O)N4CCOCC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H23N3O3S2/c1-13(2)14-3-5-15(6-4-14)16-11-28-20-18(16)19(26)22-21(23-20)29-12-17(25)24-7-9-27-10-8-24/h3-6,11,13H,7-10,12H2,1-2H3,(H,22,23,26)
InChIKeyARNQEVCTXJBQOJ-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.73
Rot. Bonds5

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 40915156) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID40915156
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3nc(SCC(=O)N4CCOCC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H23N3O3S2/c1-13(2)14-3-5-15(6-4-14)16-11-28-20-18(16)19(26)22-21(23-20)29-12-17(25)24-7-9-27-10-8-24/h3-6,11,13H,7-10,12H2,1-2H3,(H,22,23,26)
InChIKeyARNQEVCTXJBQOJ-UHFFFAOYSA-N
XLogP3.73
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 44641754
5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1139851
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
2,4-dimethyl-6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,4-benzoxazin-3-one
CID 23408792
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
6-[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 23408553
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171564
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 28528404

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 40915156) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)c1ccc(-c2csc3nc(SCC(=O)N4CCOCC4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ARNQEVCTXJBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-13(2)14-3-5-15(6-4-14)16-11-28-20-18(16)19(26)22-21(23-20)29-12-17(25)24-7-9-27-10-8-24/h3-6,11,13H,7-10,12H2,1-2H3,(H,22,23,26).
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 429.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).