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

C19H15N5OS — CID 2928241

IUPAC19-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
SMILESCC1CCc2c(sc3nc4c5ccccc5c5nncn5n4c(=O)c23)C1
InChIInChI=1S/C19H15N5OS/c1-10-6-7-13-14(8-10)26-18-15(13)19(25)24-16(21-18)11-4-2-3-5-12(11)17-22-20-9-23(17)24/h2-5,9-10H,6-8H2,1H3
InChIKeyHJXQUELXMLNJTO-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.23
Rot. Bonds

About 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

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 (PubChem CID 2928241) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID2928241
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name19-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
SMILESCC1CCc2c(sc3nc4c5ccccc5c5nncn5n4c(=O)c23)C1
InChIInChI=1S/C19H15N5OS/c1-10-6-7-13-14(8-10)26-18-15(13)19(25)24-16(21-18)11-4-2-3-5-12(11)17-22-20-9-23(17)24/h2-5,9-10H,6-8H2,1H3
InChIKeyHJXQUELXMLNJTO-UHFFFAOYSA-N
XLogP3.23
TPSA64.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
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-(4-bromophenyl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2853990
(7S)-2,7-dimethyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1279893
(7R)-7-methyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 706081
3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7R)-2-hydrazinyl-3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 750278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3nc4c5ccccc5c5nncn5n4c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is HJXQUELXMLNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-10-6-7-13-14(8-10)26-18-15(13)19(25)24-16(21-18)11-4-2-3-5-12(11)17-22-20-9-23(17)24/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 361.43 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2928241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).