5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C20H16ClN3OS3 — CID 3349683

About 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 3349683) has the molecular formula C20H16ClN3OS3 and a molecular weight of 446.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 3349683
• Molecular Formula: C20H16ClN3OS3
• Molecular Weight: 446.02 g/mol
• Exact Mass: 445.01
• IUPAC Name: 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(Cl)cc3)c2c1=O
• InChI: InChI=1S/C20H16ClN3OS3/c1-3-8-24-19(25)17-16(13-4-6-14(21)7-5-13)11-27-18(17)23-20(24)28-10-15-9-26-12(2)22-15/h3-7,9,11H,1,8,10H2,2H3
• InChIKey: FTNHMICXXGEOIF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 47.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 3349683) is 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2csc(C)n2)nc2scc(-c3ccc(Cl)cc3)c2c1=O.

What is the InChIKey of 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is FTNHMICXXGEOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS3/c1-3-8-24-19(25)17-16(13-4-6-14(21)7-5-13)11-27-18(17)23-20(24)28-10-15-9-26-12(2)22-15/h3-7,9,11H,1,8,10H2,2H3.

What are the key properties of 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.02 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3349683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).