13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H15N5OS — CID 46886120

IUPAC13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nc(C5CC5)nc(N)c43)c2=O)cc1
InChIInChI=1S/C18H15N5OS/c1-9-2-6-11(7-3-9)23-8-20-13-12-15(19)21-16(10-4-5-10)22-17(12)25-14(13)18(23)24/h2-3,6-8,10H,4-5H2,1H3,(H2,19,21,22)
InChIKeyCOVIJXPHVCANQM-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.16
Rot. Bonds2

About 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 46886120) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID46886120
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nc(C5CC5)nc(N)c43)c2=O)cc1
InChIInChI=1S/C18H15N5OS/c1-9-2-6-11(7-3-9)23-8-20-13-12-15(19)21-16(10-4-5-10)22-17(12)25-14(13)18(23)24/h2-3,6-8,10H,4-5H2,1H3,(H2,19,21,22)
InChIKeyCOVIJXPHVCANQM-UHFFFAOYSA-N
XLogP3.16
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 46886120) is 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1ccc(-n2cnc3c(sc4nc(C5CC5)nc(N)c43)c2=O)cc1.
What is the InChIKey of 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is COVIJXPHVCANQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-9-2-6-11(7-3-9)23-8-20-13-12-15(19)21-16(10-4-5-10)22-17(12)25-14(13)18(23)24/h2-3,6-8,10H,4-5H2,1H3,(H2,19,21,22).
What are the key properties of 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 349.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-11-cyclopropyl-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 46886120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).