2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one

C28H31N3O3S2 — CID 2394476

About 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2394476) has the molecular formula C28H31N3O3S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2394476
• Molecular Formula: C28H31N3O3S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(C)cc(C(=O)CSc2nc3sc(C)c(CC)c3c(=O)n2-c2ccc(OC)cc2C)c1C
• InChI: InChI=1S/C28H31N3O3S2/c1-8-12-30-17(4)14-22(18(30)5)24(32)15-35-28-29-26-25(21(9-2)19(6)36-26)27(33)31(28)23-11-10-20(34-7)13-16(23)3/h8,10-11,13-14H,1,9,12,15H2,2-7H3
• InChIKey: UWTXHYMIBNHGJJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 66.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
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 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (CID 2394476) is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(C)cc(C(=O)CSc2nc3sc(C)c(CC)c3c(=O)n2-c2ccc(OC)cc2C)c1C.

What is the InChIKey of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is UWTXHYMIBNHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S2/c1-8-12-30-17(4)14-22(18(30)5)24(32)15-35-28-29-26-25(21(9-2)19(6)36-26)27(33)31(28)23-11-10-20(34-7)13-16(23)3/h8,10-11,13-14H,1,9,12,15H2,2-7H3.

What are the key properties of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 521.71 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5-ethyl-3-(4-methoxy-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2394476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).