(15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C21H17N3OS — CID 45271845

IUPAC(15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5)ccc4c23)C(=O)N1
InChIInChI=1S/C21H17N3OS/c1-12-11-22-19-18-14-7-8-15(13-5-3-2-4-6-13)24-16(14)9-10-17(18)26-20(19)21(25)23-12/h2-10,12,22H,11H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyLVKGEKFNCBTKTM-GFCCVEGCSA-N
MW359.45 g/mol
LogP4.66
Rot. Bonds1

About (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 45271845) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID45271845
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name(15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5)ccc4c23)C(=O)N1
InChIInChI=1S/C21H17N3OS/c1-12-11-22-19-18-14-7-8-15(13-5-3-2-4-6-13)24-16(14)9-10-17(18)26-20(19)21(25)23-12/h2-10,12,22H,11H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyLVKGEKFNCBTKTM-GFCCVEGCSA-N
XLogP4.66
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 45271845) is (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is LVKGEKFNCBTKTM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-12-11-22-19-18-14-7-8-15(13-5-3-2-4-6-13)24-16(14)9-10-17(18)26-20(19)21(25)23-12/h2-10,12,22H,11H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 359.45 g/mol, XLogP of 4.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-methyl-5-phenyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 45271845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).