2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H20N4O2S2 — CID 2102879

IUPAC2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C24H20N4O2S2/c1-2-12-28-23(30)16-10-6-7-11-18(16)25-24(28)32-14-19-26-21(29)20-17(13-31-22(20)27-19)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,26,27,29)
InChIKeyXEIPGZKXUKNPOU-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.06
Rot. Bonds6

About 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2102879) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2102879
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC Name2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C24H20N4O2S2/c1-2-12-28-23(30)16-10-6-7-11-18(16)25-24(28)32-14-19-26-21(29)20-17(13-31-22(20)27-19)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,26,27,29)
InChIKeyXEIPGZKXUKNPOU-UHFFFAOYSA-N
XLogP5.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014
5-phenyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8875362
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40630922
5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7988044
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 35965595
2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 55574543
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46687624
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4531135
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
10-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2441878

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2102879) is 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCCn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XEIPGZKXUKNPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-2-12-28-23(30)16-10-6-7-11-18(16)25-24(28)32-14-19-26-21(29)20-17(13-31-22(20)27-19)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,26,27,29).
What are the key properties of 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2102879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).