18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C24H13ClN2S — CID 137456908

IUPAC18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESClc1cccc(-c2cnc3c(n2)sc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C24H13ClN2S/c25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20/h1-13H
InChIKeyVXXSSINORVMVNI-UHFFFAOYSA-N
MW396.90 g/mol
LogP7.47
Rot. Bonds1

About 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 137456908) has the molecular formula C24H13ClN2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID137456908
Molecular FormulaC24H13ClN2S
Molecular Weight396.90 g/mol
Exact Mass396.05
IUPAC Name18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESClc1cccc(-c2cnc3c(n2)sc2c4ccccc4c4ccccc4c32)c1
InChIInChI=1S/C24H13ClN2S/c25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20/h1-13H
InChIKeyVXXSSINORVMVNI-UHFFFAOYSA-N
XLogP7.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 137456908) is 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is Clc1cccc(-c2cnc3c(n2)sc2c4ccccc4c4ccccc4c32)c1.
What is the InChIKey of 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is VXXSSINORVMVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN2S/c25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20/h1-13H.
What are the key properties of 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 396.90 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 137456908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).