5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

C13H11N3O2S — CID 12862363

IUPAC5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1
InChIInChI=1S/C13H11N3O2S/c1-2-8-5-9-12(19-8)15-10-4-3-7(11(14)17)6-16(10)13(9)18/h3-6H,2H2,1H3,(H2,14,17)
InChIKeyUJBBCEZUCUWTCP-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.57
Rot. Bonds2

About 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide

5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (PubChem CID 12862363) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
PubChem CID12862363
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide
SMILESCCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1
InChIInChI=1S/C13H11N3O2S/c1-2-8-5-9-12(19-8)15-10-4-3-7(11(14)17)6-16(10)13(9)18/h3-6H,2H2,1H3,(H2,14,17)
InChIKeyUJBBCEZUCUWTCP-UHFFFAOYSA-N
XLogP1.57
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide with MolForge

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Related Compounds

6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 645569
6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 735018
N-cyclopentyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158349
N,N-diethyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 866625
N-benzyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 1453222
2-(6-Ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
CID 1901601
N-isopropyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059275
N-(3-methoxypropyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059297
N-allyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158353
N-allyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158417
N-(sec-butyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3329816
N-isobutyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3466003

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The IUPAC name of 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide (CID 12862363) is 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The canonical SMILES for 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is CCc1cc2c(=O)n3cc(C(N)=O)ccc3nc2s1.
What is the InChIKey of 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
The InChIKey is UJBBCEZUCUWTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-2-8-5-9-12(19-8)15-10-4-3-7(11(14)17)6-16(10)13(9)18/h3-6H,2H2,1H3,(H2,14,17).
What are the key properties of 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide?
5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide has a molecular weight of 273.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 12862363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).