5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H18N4O2S2 — CID 7988044

IUPAC5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C20H18N4O2S2/c1-4-9-24-19(26)13-7-5-6-8-14(13)21-20(24)27-10-15-22-17(25)16-11(2)12(3)28-18(16)23-15/h4-8H,1,9-10H2,2-3H3,(H,22,23,25)
InChIKeyJCQQVIGBQDSYNI-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.79
Rot. Bonds5

About 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7988044) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7988044
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O
InChIInChI=1S/C20H18N4O2S2/c1-4-9-24-19(26)13-7-5-6-8-14(13)21-20(24)27-10-15-22-17(25)16-11(2)12(3)28-18(16)23-15/h4-8H,1,9-10H2,2-3H3,(H,22,23,25)
InChIKeyJCQQVIGBQDSYNI-UHFFFAOYSA-N
XLogP3.79
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3508697
2-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3971450
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
10-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3642796
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-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78827210
5,6-dimethyl-3-prop-2-enyl-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 7906014
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 7988044) is 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2ccccc2c1=O.
What is the InChIKey of 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JCQQVIGBQDSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-4-9-24-19(26)13-7-5-6-8-14(13)21-20(24)27-10-15-22-17(25)16-11(2)12(3)28-18(16)23-15/h4-8H,1,9-10H2,2-3H3,(H,22,23,25).
What are the key properties of 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7988044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).