11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

C14H17N3OS — CID 45028557

IUPAC11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESCCN1Cc2nc3sc(C)c(C)c3c(=O)n2C=C1C
InChIInChI=1S/C14H17N3OS/c1-5-16-7-11-15-13-12(9(3)10(4)19-13)14(18)17(11)6-8(16)2/h6H,5,7H2,1-4H3
InChIKeyKSNNLSHENDESFZ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.73
Rot. Bonds1

About 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (PubChem CID 45028557) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.

Molecular Properties

Compound Name11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
PubChem CID45028557
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESCCN1Cc2nc3sc(C)c(C)c3c(=O)n2C=C1C
InChIInChI=1S/C14H17N3OS/c1-5-16-7-11-15-13-12(9(3)10(4)19-13)14(18)17(11)6-8(16)2/h6H,5,7H2,1-4H3
InChIKeyKSNNLSHENDESFZ-UHFFFAOYSA-N
XLogP2.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one with MolForge

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Related Compounds

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3-Ethyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
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5-(4-Ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
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CID 2053967
N,N-diisobutyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059270
N-cyclohexyl-N-ethyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The IUPAC name of 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (CID 45028557) is 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.
What is the SMILES notation for 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The canonical SMILES for 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is CCN1Cc2nc3sc(C)c(C)c3c(=O)n2C=C1C.
What is the InChIKey of 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The InChIKey is KSNNLSHENDESFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-5-16-7-11-15-13-12(9(3)10(4)19-13)14(18)17(11)6-8(16)2/h6H,5,7H2,1-4H3.
What are the key properties of 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one has a molecular weight of 275.38 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-4,5,12-trimethyl-6-thia-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is sourced from PubChem (CID 45028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).