(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

C14H16N6O2S — CID 118771922

IUPAC(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCSc1ncc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1
InChIInChI=1S/C14H16N6O2S/c1-23-14-15-4-9(5-16-14)13(21)19-3-2-11-12(7-19)22-8-10-6-17-18-20(10)11/h4-6,11-12H,2-3,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyJMKWYGKTRDQNPE-RYUDHWBXSA-N
MW332.39 g/mol
LogP0.78
Rot. Bonds2

About (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (PubChem CID 118771922) has the molecular formula C14H16N6O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
PubChem CID118771922
Molecular FormulaC14H16N6O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCSc1ncc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1
InChIInChI=1S/C14H16N6O2S/c1-23-14-15-4-9(5-16-14)13(21)19-3-2-11-12(7-19)22-8-10-6-17-18-20(10)11/h4-6,11-12H,2-3,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyJMKWYGKTRDQNPE-RYUDHWBXSA-N
XLogP0.78
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone with MolForge

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Related Compounds

(2,6-difluoro-4-methoxyphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118784694
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771875
(2-methylsulfanylphenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776033
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118772817
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118765990
(3-methyl-1-propylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118761835
[2-(2-fluorophenyl)phenyl]-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118779013

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The IUPAC name of (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (CID 118771922) is (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.
What is the SMILES notation for (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The canonical SMILES for (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is CSc1ncc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1.
What is the InChIKey of (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The InChIKey is JMKWYGKTRDQNPE-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16N6O2S/c1-23-14-15-4-9(5-16-14)13(21)19-3-2-11-12(7-19)22-8-10-6-17-18-20(10)11/h4-6,11-12H,2-3,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone has a molecular weight of 332.39 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is sourced from PubChem (CID 118771922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).