4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid

C18H16N2O3S — CID 23911461

IUPAC4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1
InChIInChI=1S/C18H16N2O3S/c21-16-14-12-4-2-1-3-5-13(12)24-17(14)20-15(19-16)10-6-8-11(9-7-10)18(22)23/h6-9H,1-5H2,(H,22,23)(H,19,20,21)
InChIKeyPSWJRKMAEZCHCQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.62
Rot. Bonds2

About 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid

4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid (PubChem CID 23911461) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid
PubChem CID23911461
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1
InChIInChI=1S/C18H16N2O3S/c21-16-14-12-4-2-1-3-5-13(12)24-17(14)20-15(19-16)10-6-8-11(9-7-10)18(22)23/h6-9H,1-5H2,(H,22,23)(H,19,20,21)
InChIKeyPSWJRKMAEZCHCQ-UHFFFAOYSA-N
XLogP3.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
CID 833735
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
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
5-(4-Hydroxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),5-trien-3-one
CID 136242352
5-(4-Hydroxy-3,5-dimethylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 137654107
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907
4-({11-Methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-4-yl}methyl)benzoic acid
CID 2937751
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
4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 71747651

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid?
The IUPAC name of 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid (CID 23911461) is 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid.
What is the SMILES notation for 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid?
The canonical SMILES for 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid is O=C(O)c1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1.
What is the InChIKey of 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid?
The InChIKey is PSWJRKMAEZCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-16-14-12-4-2-1-3-5-13(12)24-17(14)20-15(19-16)10-6-8-11(9-7-10)18(22)23/h6-9H,1-5H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid?
4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)benzoic acid is sourced from PubChem (CID 23911461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).