3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C20H18ClN3O2S2 — CID 18270451

IUPAC3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S2/c1-10-13(4)28-18-17(10)19(25)24(15-7-5-14(21)6-8-15)20(22-18)27-9-16-11(2)23-26-12(16)3/h5-8H,9H2,1-4H3
InChIKeyTYERNHOJBXGXDH-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.61
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18270451) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID18270451
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC Name3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S2/c1-10-13(4)28-18-17(10)19(25)24(15-7-5-14(21)6-8-15)20(22-18)27-9-16-11(2)23-26-12(16)3/h5-8H,9H2,1-4H3
InChIKeyTYERNHOJBXGXDH-UHFFFAOYSA-N
XLogP5.61
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 41167764
3-(4-chlorophenyl)-5,6-dimethyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42985401
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
(2S)-2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 7681803
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41167763
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 2191923
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
3-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7191416
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(2,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4602703
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3262352
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 41378739

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 18270451) is 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is TYERNHOJBXGXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-10-13(4)28-18-17(10)19(25)24(15-7-5-14(21)6-8-15)20(22-18)27-9-16-11(2)23-26-12(16)3/h5-8H,9H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.97 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18270451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).