(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

C16H13N3OS2 — CID 9465469

IUPAC(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESCC1=Nn2c(nc3scc(-c4ccccc4)c3c2=O)S[C@@H]1C
InChIInChI=1S/C16H13N3OS2/c1-9-10(2)22-16-17-14-13(15(20)19(16)18-9)12(8-21-14)11-6-4-3-5-7-11/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyKMEXGTDLRUWYBL-SNVBAGLBSA-N
MW327.43 g/mol
LogP3.84
Rot. Bonds1

About (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (PubChem CID 9465469) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.

Molecular Properties

Compound Name(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
PubChem CID9465469
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESCC1=Nn2c(nc3scc(-c4ccccc4)c3c2=O)S[C@@H]1C
InChIInChI=1S/C16H13N3OS2/c1-9-10(2)22-16-17-14-13(15(20)19(16)18-9)12(8-21-14)11-6-4-3-5-7-11/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyKMEXGTDLRUWYBL-SNVBAGLBSA-N
XLogP3.84
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one with MolForge

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Launch Full Analysis

Related Compounds

12-(4-fluorophenyl)-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
CID 9360590
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
CID 24533945
2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
3-[(4-bromophenyl)methylideneamino]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2237864
3-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16570333
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
3-amino-2-(2-methylpropylsulfanyl)-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7569857
6-methyl-4-(4-methylphenyl)-3-phenylthieno[2,3-b]pyridine
CID 141284004
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
3-methyl-2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18272910

Frequently Asked Questions

What is the IUPAC name of (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The IUPAC name of (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (CID 9465469) is (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.
What is the SMILES notation for (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The canonical SMILES for (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is CC1=Nn2c(nc3scc(-c4ccccc4)c3c2=O)S[C@@H]1C.
What is the InChIKey of (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The InChIKey is KMEXGTDLRUWYBL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13N3OS2/c1-9-10(2)22-16-17-14-13(15(20)19(16)18-9)12(8-21-14)11-6-4-3-5-7-11/h3-8,10H,1-2H3/t10-/m1/s1.
What are the key properties of (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
(11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one has a molecular weight of 327.43 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11,12-dimethyl-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is sourced from PubChem (CID 9465469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).