13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid

C15H10N4O3S — CID 146336794

IUPAC13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)[nH]c1nc(Cc3ccsc3)[nH]c(=O)c12
InChIInChI=1S/C15H10N4O3S/c20-14-11-12-9(4-8(5-16-12)15(21)22)17-13(11)18-10(19-14)3-7-1-2-23-6-7/h1-2,4-6H,3H2,(H,21,22)(H2,17,18,19,20)
InChIKeyCRRQWWKKKCJLRL-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.15
Rot. Bonds3

About 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid

13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid (PubChem CID 146336794) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid
PubChem CID146336794
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)[nH]c1nc(Cc3ccsc3)[nH]c(=O)c12
InChIInChI=1S/C15H10N4O3S/c20-14-11-12-9(4-8(5-16-12)15(21)22)17-13(11)18-10(19-14)3-7-1-2-23-6-7/h1-2,4-6H,3H2,(H,21,22)(H2,17,18,19,20)
InChIKeyCRRQWWKKKCJLRL-UHFFFAOYSA-N
XLogP2.15
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid with MolForge

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Related Compounds

methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
CID 136981378
2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylic acid
CID 155978085
2-thiophen-3-yl-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82820668
6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-5-carbonitrile
CID 141121866
4,6-dimethyl-2-(thiophen-3-ylmethyl)-1H-benzimidazole
CID 82947484
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551791
5-nitro-6-(thiophen-3-ylmethylamino)pyridine-3-carboxylic acid
CID 81438718
2-[(3,4-dimethylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82796324
5-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-2-(thiophen-3-ylmethyl)-1H-pyrimidine-4-carboxamide
CID 135971666
13-bromo-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxylic acid
CID 167139030
6-oxo-5H-1,5-naphthyridine-3-carboxylic acid
CID 83679759

Frequently Asked Questions

What is the IUPAC name of 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid?
The IUPAC name of 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid (CID 146336794) is 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid.
What is the SMILES notation for 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid?
The canonical SMILES for 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid is O=C(O)c1cnc2c(c1)[nH]c1nc(Cc3ccsc3)[nH]c(=O)c12.
What is the InChIKey of 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid?
The InChIKey is CRRQWWKKKCJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S/c20-14-11-12-9(4-8(5-16-12)15(21)22)17-13(11)18-10(19-14)3-7-1-2-23-6-7/h1-2,4-6H,3H2,(H,21,22)(H2,17,18,19,20).
What are the key properties of 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid?
13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid is sourced from PubChem (CID 146336794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).