3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene

C32H20N2OS — CID 156501516

IUPAC3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
SMILESCOc1ccc(-c2cc3c4ccccc4sc3c3nc4c5cc6ccccc6cc5ccc4n23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-23-13-10-19(11-14-23)28-18-26-24-8-4-5-9-29(24)36-31(26)32-33-30-25-17-21-7-3-2-6-20(21)16-22(25)12-15-27(30)34(28)32/h2-18H,1H3
InChIKeyZEZNNRAVZIKKPS-UHFFFAOYSA-N
MW480.59 g/mol
LogP8.84
Rot. Bonds2

About 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene

3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene (PubChem CID 156501516) has the molecular formula C32H20N2OS and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
PubChem CID156501516
Molecular FormulaC32H20N2OS
Molecular Weight480.59 g/mol
Exact Mass480.13
IUPAC Name3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene
SMILESCOc1ccc(-c2cc3c4ccccc4sc3c3nc4c5cc6ccccc6cc5ccc4n23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-23-13-10-19(11-14-23)28-18-26-24-8-4-5-9-29(24)36-31(26)32-33-30-25-17-21-7-3-2-6-20(21)16-22(25)12-15-27(30)34(28)32/h2-18H,1H3
InChIKeyZEZNNRAVZIKKPS-UHFFFAOYSA-N
XLogP8.84
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene 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 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
The IUPAC name of 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene (CID 156501516) is 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene is COc1ccc(-c2cc3c4ccccc4sc3c3nc4c5cc6ccccc6cc5ccc4n23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
The InChIKey is ZEZNNRAVZIKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2OS/c1-35-23-13-10-19(11-14-23)28-18-26-24-8-4-5-9-29(24)36-31(26)32-33-30-25-17-21-7-3-2-6-20(21)16-22(25)12-15-27(30)34(28)32/h2-18H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene has a molecular weight of 480.59 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 156501516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).