6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

C16H10N6OS2 — CID 66617416

IUPAC6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
SMILESCSc1ncc2c(=O)n3c(nc2n1)c1ccccc1n3-c1cscn1
InChIInChI=1S/C16H10N6OS2/c1-24-16-17-6-10-13(20-16)19-14-9-4-2-3-5-11(9)21(22(14)15(10)23)12-7-25-8-18-12/h2-8H,1H3
InChIKeyKWPMCJYWTMFROE-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.76
Rot. Bonds2

About 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one

6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (PubChem CID 66617416) has the molecular formula C16H10N6OS2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
PubChem CID66617416
Molecular FormulaC16H10N6OS2
Molecular Weight366.43 g/mol
Exact Mass366.04
IUPAC Name6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
SMILESCSc1ncc2c(=O)n3c(nc2n1)c1ccccc1n3-c1cscn1
InChIInChI=1S/C16H10N6OS2/c1-24-16-17-6-10-13(20-16)19-14-9-4-2-3-5-11(9)21(22(14)15(10)23)12-7-25-8-18-12/h2-8H,1H3
InChIKeyKWPMCJYWTMFROE-UHFFFAOYSA-N
XLogP2.76
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The IUPAC name of 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one (CID 66617416) is 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one.
What is the SMILES notation for 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The canonical SMILES for 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is CSc1ncc2c(=O)n3c(nc2n1)c1ccccc1n3-c1cscn1.
What is the InChIKey of 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
The InChIKey is KWPMCJYWTMFROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6OS2/c1-24-16-17-6-10-13(20-16)19-14-9-4-2-3-5-11(9)21(22(14)15(10)23)12-7-25-8-18-12/h2-8H,1H3.
What are the key properties of 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one?
6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one has a molecular weight of 366.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one is sourced from PubChem (CID 66617416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).