12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid

C14H13NO4S2 — CID 138489615

IUPAC12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid
SMILESCCOC(=O)c1cc2c(s1)-c1sccc1N(C(=O)O)CC2
InChIInChI=1S/C14H13NO4S2/c1-2-19-13(16)10-7-8-3-5-15(14(17)18)9-4-6-20-12(9)11(8)21-10/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyCDOCKEJLLWGOLL-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.69
Rot. Bonds2

About 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid

12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid (PubChem CID 138489615) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid.

Molecular Properties

Compound Name12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid
PubChem CID138489615
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid
SMILESCCOC(=O)c1cc2c(s1)-c1sccc1N(C(=O)O)CC2
InChIInChI=1S/C14H13NO4S2/c1-2-19-13(16)10-7-8-3-5-15(14(17)18)9-4-6-20-12(9)11(8)21-10/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyCDOCKEJLLWGOLL-UHFFFAOYSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23117358
ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276376
(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone
CID 145380128
ethyl 7-oxo-4H-thieno[3,2-c]pyran-2-carboxylate
CID 131313226
ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
CID 137384386
(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)phosphane
CID 145380137
ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 141352577
ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
CID 20963392
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801126
4-(2-ethoxycarbonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoic acid
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ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 166137482

Frequently Asked Questions

What is the IUPAC name of 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid?
The IUPAC name of 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid (CID 138489615) is 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid.
What is the SMILES notation for 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid?
The canonical SMILES for 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid is CCOC(=O)c1cc2c(s1)-c1sccc1N(C(=O)O)CC2.
What is the InChIKey of 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid?
The InChIKey is CDOCKEJLLWGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-2-19-13(16)10-7-8-3-5-15(14(17)18)9-4-6-20-12(9)11(8)21-10/h4,6-7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid?
12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethoxycarbonyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carboxylic acid is sourced from PubChem (CID 138489615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).