2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol

C33H25N3O3S — CID 71222391

IUPAC2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol
SMILESCOc1ccc(-c2c3nc(cc4ccc(cc5nc(c(-c6ccccc6)c6ccc2s6)C=C5)[nH]4)C(O)C3O)cc1
InChIInChI=1S/C33H25N3O3S/c1-39-24-12-7-20(8-13-24)30-28-16-15-27(40-28)29(19-5-3-2-4-6-19)25-14-11-22(35-25)17-21-9-10-23(34-21)18-26-32(37)33(38)31(30)36-26/h2-18,32-34,37-38H,1H3/b21-17-,22-17-,23-18-,26-18-,29-25-,29-27-,30-28-,31-30-
InChIKeyOPXITUROHITCER-ZHLQFNBCSA-N
MW543.65 g/mol
LogP7.33
Rot. Bonds3

About 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol

2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol (PubChem CID 71222391) has the molecular formula C33H25N3O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol
PubChem CID71222391
Molecular FormulaC33H25N3O3S
Molecular Weight543.65 g/mol
Exact Mass543.16
IUPAC Name2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol
SMILESCOc1ccc(-c2c3nc(cc4ccc(cc5nc(c(-c6ccccc6)c6ccc2s6)C=C5)[nH]4)C(O)C3O)cc1
InChIInChI=1S/C33H25N3O3S/c1-39-24-12-7-20(8-13-24)30-28-16-15-27(40-28)29(19-5-3-2-4-6-19)25-14-11-22(35-25)17-21-9-10-23(34-21)18-26-32(37)33(38)31(30)36-26/h2-18,32-34,37-38H,1H3/b21-17-,22-17-,23-18-,26-18-,29-25-,29-27-,30-28-,31-30-
InChIKeyOPXITUROHITCER-ZHLQFNBCSA-N
XLogP7.33
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol?
The IUPAC name of 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol (CID 71222391) is 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol.
What is the SMILES notation for 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol?
The canonical SMILES for 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol is COc1ccc(-c2c3nc(cc4ccc(cc5nc(c(-c6ccccc6)c6ccc2s6)C=C5)[nH]4)C(O)C3O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol?
The InChIKey is OPXITUROHITCER-ZHLQFNBCSA-N. The full InChI is InChI=1S/C33H25N3O3S/c1-39-24-12-7-20(8-13-24)30-28-16-15-27(40-28)29(19-5-3-2-4-6-19)25-14-11-22(35-25)17-21-9-10-23(34-21)18-26-32(37)33(38)31(30)36-26/h2-18,32-34,37-38H,1H3/b21-17-,22-17-,23-18-,26-18-,29-25-,29-27-,30-28-,31-30-.
What are the key properties of 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol?
2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol has a molecular weight of 543.65 g/mol, XLogP of 7.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-17-phenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene-4,5-diol is sourced from PubChem (CID 71222391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).