2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

C27H19N3OS — CID 10094415

IUPAC2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2s6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C27H19N3OS/c1-31-23-9-2-17(3-10-23)27-25-12-8-21(30-25)15-20-5-4-18(28-20)14-19-6-7-22(29-19)16-24-11-13-26(27)32-24/h2-16,28H,1H3/b18-14-,19-14-,20-15-,21-15-,22-16-,24-16-,27-25-,27-26-
InChIKeyXMIYQYPJNPFOJF-ZIVAYWOLSA-N
MW433.54 g/mol
LogP7.06
Rot. Bonds2

About 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene

2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (PubChem CID 10094415) has the molecular formula C27H19N3OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
PubChem CID10094415
Molecular FormulaC27H19N3OS
Molecular Weight433.54 g/mol
Exact Mass433.12
IUPAC Name2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
SMILESCOc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2s6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C27H19N3OS/c1-31-23-9-2-17(3-10-23)27-25-12-8-21(30-25)15-20-5-4-18(28-20)14-19-6-7-22(29-19)16-24-11-13-26(27)32-24/h2-16,28H,1H3/b18-14-,19-14-,20-15-,21-15-,22-16-,24-16-,27-25-,27-26-
InChIKeyXMIYQYPJNPFOJF-ZIVAYWOLSA-N
XLogP7.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene (CID 10094415) is 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is COc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6ccc2s6)C=C5)[nH]4)C=C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
The InChIKey is XMIYQYPJNPFOJF-ZIVAYWOLSA-N. The full InChI is InChI=1S/C27H19N3OS/c1-31-23-9-2-17(3-10-23)27-25-12-8-21(30-25)15-20-5-4-18(28-20)14-19-6-7-22(29-19)16-24-11-13-26(27)32-24/h2-16,28H,1H3/b18-14-,19-14-,20-15-,21-15-,22-16-,24-16-,27-25-,27-26-.
What are the key properties of 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene?
2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene has a molecular weight of 433.54 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 10094415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).