diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C33H35N3O6S2 — CID 3332906

About diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 3332906) has the molecular formula C33H35N3O6S2 and a molecular weight of 633.79 g/mol. Its IUPAC name is diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 3332906
• Molecular Formula: C33H35N3O6S2
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.20
• IUPAC Name: diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C33H35N3O6S2/c1-6-13-35-30(38)28-24-11-9-10-12-27(24)44-29(28)34-33(35)43-18-26(37)25-14-19(4)36(20(25)5)23-16-21(31(39)41-7-2)15-22(17-23)32(40)42-8-3/h6,14-17H,1,7-13,18H2,2-5H3
• InChIKey: QWABKIXPLUQGSP-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 109.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 3332906) is diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2C)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is QWABKIXPLUQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6S2/c1-6-13-35-30(38)28-24-11-9-10-12-27(24)44-29(28)34-33(35)43-18-26(37)25-14-19(4)36(20(25)5)23-16-21(31(39)41-7-2)15-22(17-23)32(40)42-8-3/h6,14-17H,1,7-13,18H2,2-5H3.

What are the key properties of diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?

diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 633.79 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).