4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid

C18H14N2O3S — CID 6055068

IUPAC4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C18H14N2O3S/c21-16-15-12-2-1-3-13(12)24-17(15)20-14(19-16)9-6-10-4-7-11(8-5-10)18(22)23/h4-9H,1-3H2,(H,22,23)(H,19,20,21)/b9-6+
InChIKeyGUDAQLHHLPJDRZ-RMKNXTFCSA-N
MW338.39 g/mol
LogP3.34
Rot. Bonds3

About 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid

4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid (PubChem CID 6055068) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid
PubChem CID6055068
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
InChIInChI=1S/C18H14N2O3S/c21-16-15-12-2-1-3-13(12)24-17(15)20-14(19-16)9-6-10-4-7-11(8-5-10)18(22)23/h4-9H,1-3H2,(H,22,23)(H,19,20,21)/b9-6+
InChIKeyGUDAQLHHLPJDRZ-RMKNXTFCSA-N
XLogP3.34
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid with MolForge

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Related Compounds

4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
2-[(E)-(3-Phenyl-acryloyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5424189
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
4-[(E)-2-cyano-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzoic acid
CID 6144007
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
4-(4-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 23911461
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907
4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 71747651
(Z)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)prop-2-enoic acid
CID 145954364
methyl 4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoate
CID 5345271
2-[(12-Oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]benzoic acid
CID 145951418

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid (CID 6055068) is 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1.
What is the InChIKey of 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid?
The InChIKey is GUDAQLHHLPJDRZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-16-15-12-2-1-3-13(12)24-17(15)20-14(19-16)9-6-10-4-7-11(8-5-10)18(22)23/h4-9H,1-3H2,(H,22,23)(H,19,20,21)/b9-6+.
What are the key properties of 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid?
4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]benzoic acid is sourced from PubChem (CID 6055068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).