5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C14H13N3OS — CID 135875698

IUPAC5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CCC3
InChIInChI=1S/C14H13N3OS/c1-17-13-11(12(16-17)10-6-3-7-19-10)8-4-2-5-9(8)14(18)15-13/h3,6-7H,2,4-5H2,1H3,(H,15,18)
InChIKeyBJADFRXBGZEYMI-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.48
Rot. Bonds1

About 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875698) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875698
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CCC3
InChIInChI=1S/C14H13N3OS/c1-17-13-11(12(16-17)10-6-3-7-19-10)8-4-2-5-9(8)14(18)15-13/h3,6-7H,2,4-5H2,1H3,(H,15,18)
InChIKeyBJADFRXBGZEYMI-UHFFFAOYSA-N
XLogP2.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875703
5-Methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875693
5-Methyl-3-(thiophen-2-yl)-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875694
5-Methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875697
N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide
CID 2814958
(5-Amino-3-methyl-4-phenylpyrazol-1-yl)-thiophen-2-ylmethanone
CID 1263277
1-Methyl-4-(thiophen-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
CID 135632516
3-(trans-2-((cyclopropyl-methyl)amino)cyclo-propyl)-N-(1-methyl-3-(2-thienyl)-1H-pyrazo1-5-yl)benzamide bis(trifluoroacetate)
CID 118305235
N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)thiophene-2-carboxamide
CID 30859087
N-(2,5-dimethylpyrazol-3-yl)-3-thiophen-3-ylpropanamide
CID 45811643
1,4-dimethyl-3-thiophen-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418906
1-tert-butyl-4-(thiophen-2-yl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875698) is 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CCC3.
What is the InChIKey of 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is BJADFRXBGZEYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-17-13-11(12(16-17)10-6-3-7-19-10)8-4-2-5-9(8)14(18)15-13/h3,6-7H,2,4-5H2,1H3,(H,15,18).
What are the key properties of 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one has a molecular weight of 271.34 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-thiophen-2-yl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).