6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C22H22N4OS3 — CID 2114281

About 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2114281) has the molecular formula C22H22N4OS3 and a molecular weight of 454.65 g/mol. Its IUPAC name is 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2114281
• Molecular Formula: C22H22N4OS3
• Molecular Weight: 454.65 g/mol
• Exact Mass: 454.10
• IUPAC Name: 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2sc(CC)cc2c1=O
• InChI: InChI=1S/C22H22N4OS3/c1-4-10-26-20(27)18-11-17(5-2)30-19(18)25-22(26)29-13-16-12-28-21(24-16)23-15-8-6-14(3)7-9-15/h4,6-9,11-12H,1,5,10,13H2,2-3H3,(H,23,24)
• InChIKey: GUQBKIQFBCTHBG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2114281) is 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2sc(CC)cc2c1=O.

What is the InChIKey of 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is GUQBKIQFBCTHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS3/c1-4-10-26-20(27)18-11-17(5-2)30-19(18)25-22(26)29-13-16-12-28-21(24-16)23-15-8-6-14(3)7-9-15/h4,6-9,11-12H,1,5,10,13H2,2-3H3,(H,23,24).

What are the key properties of 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 454.65 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2114281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).