ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene

C39H43N3O4S3 — CID 22693817

About ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene

ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene (PubChem CID 22693817) has the molecular formula C39H43N3O4S3 and a molecular weight of 713.99 g/mol. Its IUPAC name is ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene.

Molecular Properties

• Compound Name: ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene
• PubChem CID: 22693817
• Molecular Formula: C39H43N3O4S3
• Molecular Weight: 713.99 g/mol
• Exact Mass: 713.24
• IUPAC Name: ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)nc2sc3c(c2c1=O)CCCC3.Cc1ccccc1
• InChI: InChI=1S/C32H35N3O4S3.C7H8/c1-5-15-34-29(37)26-20-11-7-9-13-24(20)41-28(26)33-32(34)40-17-23(36)22-16-18(3)35(19(22)4)30-27(31(38)39-6-2)21-12-8-10-14-25(21)42-30;1-7-5-3-2-4-6-7/h5,16H,1,6-15,17H2,2-4H3;2-6H,1H3
• InChIKey: AXEGYIGCWRLSAG-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 83.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.99
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene?

The IUPAC name of ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene (CID 22693817) is ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene.

What is the SMILES notation for ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene?

The canonical SMILES for ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene is C=CCn1c(SCC(=O)c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)nc2sc3c(c2c1=O)CCCC3.Cc1ccccc1.

What is the InChIKey of ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene?

The InChIKey is AXEGYIGCWRLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S3.C7H8/c1-5-15-34-29(37)26-20-11-7-9-13-24(20)41-28(26)33-32(34)40-17-23(36)22-16-18(3)35(19(22)4)30-27(31(38)39-6-2)21-12-8-10-14-25(21)42-30;1-7-5-3-2-4-6-7/h5,16H,1,6-15,17H2,2-4H3;2-6H,1H3.

What are the key properties of ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene?

ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene has a molecular weight of 713.99 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene is sourced from PubChem (CID 22693817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).