1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea

C23H23N7O3S — CID 24875067

About 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea

1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea (PubChem CID 24875067) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea
• PubChem CID: 24875067
• Molecular Formula: C23H23N7O3S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.16
• IUPAC Name: 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea
• SMILES: O=C(NCC#Cc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1ccccc1
• InChI: InChI=1S/C23H23N7O3S/c31-23(29-18-8-2-1-3-9-18)25-12-5-7-17-16-26-22-28-19-10-4-11-20(15-19)34(32,33)27-14-6-13-24-21(17)30-22/h1-4,8-11,15-16,27H,6,12-14H2,(H2,25,29,31)(H2,24,26,28,30)
• InChIKey: JJUAZHGACBBYMT-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 137.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea?

The IUPAC name of 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea (CID 24875067) is 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea.

What is the SMILES notation for 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea?

The canonical SMILES for 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea is O=C(NCC#Cc1cnc2nc1NCCCNS(=O)(=O)c1cccc(c1)N2)Nc1ccccc1.

What is the InChIKey of 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea?

The InChIKey is JJUAZHGACBBYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c31-23(29-18-8-2-1-3-9-18)25-12-5-7-17-16-26-22-28-19-10-4-11-20(15-19)34(32,33)27-14-6-13-24-21(17)30-22/h1-4,8-11,15-16,27H,6,12-14H2,(H2,25,29,31)(H2,24,26,28,30).

What are the key properties of 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea?

1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea has a molecular weight of 477.55 g/mol, XLogP of 2.49, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea is sourced from PubChem (CID 24875067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).