3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C29H25ClN4O3S — CID 139344282

About 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 139344282) has the molecular formula C29H25ClN4O3S and a molecular weight of 545.06 g/mol. Its IUPAC name is 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• PubChem CID: 139344282
• Molecular Formula: C29H25ClN4O3S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.13
• IUPAC Name: 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: O=C(NC(CCc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2
• InChI: InChI=1S/C29H25ClN4O3S/c30-23-16-31-34-14-6-11-24-22(26(23)34)15-25(38-24)27(35)32-19(13-12-18-7-2-1-3-8-18)17-33-28(36)20-9-4-5-10-21(20)29(33)37/h1-5,7-10,15-16,19H,6,11-14,17H2,(H,32,35)
• InChIKey: AZRGPWAVNXMHEA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The IUPAC name of 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 139344282) is 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

What is the SMILES notation for 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The canonical SMILES for 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is O=C(NC(CCc1ccccc1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.

What is the InChIKey of 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The InChIKey is AZRGPWAVNXMHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3S/c30-23-16-31-34-14-6-11-24-22(26(23)34)15-25(38-24)27(35)32-19(13-12-18-7-2-1-3-8-18)17-33-28(36)20-9-4-5-10-21(20)29(33)37/h1-5,7-10,15-16,19H,6,11-14,17H2,(H,32,35).

What are the key properties of 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 545.06 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 139344282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).