7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one

C24H19N3OS — CID 2928043

IUPAC7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
SMILESCC1CCc2c(sc3nc4c5ccccc5c(-c5ccccc5)nn4c(=O)c23)C1
InChIInChI=1S/C24H19N3OS/c1-14-11-12-18-19(13-14)29-23-20(18)24(28)27-22(25-23)17-10-6-5-9-16(17)21(26-27)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyCEWROALGQBGICQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.25
Rot. Bonds1

About 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one

7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one (PubChem CID 2928043) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one.

Molecular Properties

Compound Name7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
PubChem CID2928043
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
SMILESCC1CCc2c(sc3nc4c5ccccc5c(-c5ccccc5)nn4c(=O)c23)C1
InChIInChI=1S/C24H19N3OS/c1-14-11-12-18-19(13-14)29-23-20(18)24(28)27-22(25-23)17-10-6-5-9-16(17)21(26-27)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyCEWROALGQBGICQ-UHFFFAOYSA-N
XLogP5.25
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one with MolForge

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Related Compounds

7,20-dimethyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 3708817
19-methyl-16-thia-1,2,4,5,14-pentazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
CID 2928241
7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 3692010
(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 1276166
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
(7R)-7-methyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629600
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
(7S)-2,7-dimethyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1279893
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379

Frequently Asked Questions

What is the IUPAC name of 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
The IUPAC name of 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one (CID 2928043) is 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one.
What is the SMILES notation for 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
The canonical SMILES for 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one is CC1CCc2c(sc3nc4c5ccccc5c(-c5ccccc5)nn4c(=O)c23)C1.
What is the InChIKey of 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
The InChIKey is CEWROALGQBGICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-14-11-12-18-19(13-14)29-23-20(18)24(28)27-22(25-23)17-10-6-5-9-16(17)21(26-27)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3.
What are the key properties of 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one has a molecular weight of 397.50 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one is sourced from PubChem (CID 2928043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).