5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C28H31N3O6S2 — CID 143287385

About 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 143287385) has the molecular formula C28H31N3O6S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 143287385
• Molecular Formula: C28H31N3O6S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.17
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2[nH]c(C)c(C(O)OCC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O
• InChI: InChI=1S/C28H31N3O6S2/c1-7-11-31-26(33)23-18(17-9-10-20(35-5)21(12-17)36-6)13-38-25(23)30-28(31)39-14-19(32)24-15(3)22(16(4)29-24)27(34)37-8-2/h7,9-10,12-13,27,29,34H,1,8,11,14H2,2-6H3
• InChIKey: CAUPJOYHTUTIRF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 115.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 143287385) is 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2[nH]c(C)c(C(O)OCC)c2C)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O.

What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is CAUPJOYHTUTIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S2/c1-7-11-31-26(33)23-18(17-9-10-20(35-5)21(12-17)36-6)13-38-25(23)30-28(31)39-14-19(32)24-15(3)22(16(4)29-24)27(34)37-8-2/h7,9-10,12-13,27,29,34H,1,8,11,14H2,2-6H3.

What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 569.71 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-2-[2-[4-[ethoxy(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 143287385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).