14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one

C17H15N3OS — CID 10614846

IUPAC14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
SMILESCSc1nc2nc3c(cc2c(=O)n1C)CCc1ccccc1-3
InChIInChI=1S/C17H15N3OS/c1-20-16(21)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-15(13)19-17(20)22-2/h3-6,9H,7-8H2,1-2H3
InChIKeyCBXHLKLRINZZEY-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.82
Rot. Bonds1

About 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one

14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one (PubChem CID 10614846) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one.

Molecular Properties

Compound Name14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
PubChem CID10614846
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
SMILESCSc1nc2nc3c(cc2c(=O)n1C)CCc1ccccc1-3
InChIInChI=1S/C17H15N3OS/c1-20-16(21)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-15(13)19-17(20)22-2/h3-6,9H,7-8H2,1-2H3
InChIKeyCBXHLKLRINZZEY-UHFFFAOYSA-N
XLogP2.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one with MolForge

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Related Compounds

9-hydroxy-14-methyl-15-methylsulfanyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,11,15,17-heptaen-13-one
CID 101212393
15-amino-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one
CID 135513803
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CID 134093989
5,6-dihydronaphtho[1,2-b]quinoline-8,11-dione
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2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
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22-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-15-one
CID 102409116
15-sulfanylidene-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaen-13-one
CID 10755271
2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene
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Frequently Asked Questions

What is the IUPAC name of 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one?
The IUPAC name of 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one (CID 10614846) is 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one.
What is the SMILES notation for 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one?
The canonical SMILES for 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one is CSc1nc2nc3c(cc2c(=O)n1C)CCc1ccccc1-3.
What is the InChIKey of 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one?
The InChIKey is CBXHLKLRINZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-20-16(21)13-9-11-8-7-10-5-3-4-6-12(10)14(11)18-15(13)19-17(20)22-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one?
14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one has a molecular weight of 309.39 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-15-methylsulfanyl-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17),15-heptaen-13-one is sourced from PubChem (CID 10614846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).