11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

C24H15N3OS — CID 4971786

IUPAC11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCc1ccc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n23)cc1
InChIInChI=1S/C24H15N3OS/c1-14-10-12-15(13-11-14)22-26-24-20(21(28)16-6-2-5-9-19(16)29-24)23-25-17-7-3-4-8-18(17)27(22)23/h2-13H,1H3
InChIKeyRSUVBEQEWAIYPU-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.59
Rot. Bonds1

About 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (PubChem CID 4971786) has the molecular formula C24H15N3OS and a molecular weight of 393.47 g/mol. Its IUPAC name is 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
PubChem CID4971786
Molecular FormulaC24H15N3OS
Molecular Weight393.47 g/mol
Exact Mass393.09
IUPAC Name11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCc1ccc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n23)cc1
InChIInChI=1S/C24H15N3OS/c1-14-10-12-15(13-11-14)22-26-24-20(21(28)16-6-2-5-9-19(16)29-24)23-25-17-7-3-4-8-18(17)27(22)23/h2-13H,1H3
InChIKeyRSUVBEQEWAIYPU-UHFFFAOYSA-N
XLogP5.59
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one with MolForge

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Related Compounds

11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4908771
14-methyl-11-phenyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4910195
11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4907055
14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4911103
6-(4-methoxyphenyl)benzimidazolo[1,2-c]quinazoline
CID 12826322
11-[4-[4-(3,10,12-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 70807727
11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662840
18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one
CID 16957123
6-[4-(10-methylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 143486488
11-(2-methylphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4899991
24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one
CID 4900478
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The IUPAC name of 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (CID 4971786) is 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The canonical SMILES for 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is Cc1ccc(-c2nc3sc4ccccc4c(=O)c3c3nc4ccccc4n23)cc1.
What is the InChIKey of 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The InChIKey is RSUVBEQEWAIYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3OS/c1-14-10-12-15(13-11-14)22-26-24-20(21(28)16-6-2-5-9-19(16)29-24)23-25-17-7-3-4-8-18(17)27(22)23/h2-13H,1H3.
What are the key properties of 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one has a molecular weight of 393.47 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 4971786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).