3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid

C17H15N3O3S — CID 28900513

IUPAC3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid
SMILESO=C(O)CCn1c(-c2ccncc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H15N3O3S/c21-13(22)6-9-20-15(10-4-7-18-8-5-10)19-16-14(17(20)23)11-2-1-3-12(11)24-16/h4-5,7-8H,1-3,6,9H2,(H,21,22)
InChIKeyXCGXWJSVFLDZQS-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.48
Rot. Bonds4

About 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid

3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid (PubChem CID 28900513) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid.

Molecular Properties

Compound Name3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid
PubChem CID28900513
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid
SMILESO=C(O)CCn1c(-c2ccncc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C17H15N3O3S/c21-13(22)6-9-20-15(10-4-7-18-8-5-10)19-16-14(17(20)23)11-2-1-3-12(11)24-16/h4-5,7-8H,1-3,6,9H2,(H,21,22)
InChIKeyXCGXWJSVFLDZQS-UHFFFAOYSA-N
XLogP2.48
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900385
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
2-[10-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]acetic acid
CID 28898979
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetonitrile
CID 28529556
2,2-dimethyl-3-(12-oxo-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid
CID 28897866
N-cyclopentyl-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529222
3-(4-oxo-6-phenyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900516
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455
N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528820
N-(4-chloro-2-methylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528724
2-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15991821
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528800

Frequently Asked Questions

What is the IUPAC name of 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid?
The IUPAC name of 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid (CID 28900513) is 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid.
What is the SMILES notation for 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid?
The canonical SMILES for 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid is O=C(O)CCn1c(-c2ccncc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid?
The InChIKey is XCGXWJSVFLDZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-13(22)6-9-20-15(10-4-7-18-8-5-10)19-16-14(17(20)23)11-2-1-3-12(11)24-16/h4-5,7-8H,1-3,6,9H2,(H,21,22).
What are the key properties of 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid?
3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid has a molecular weight of 341.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid is sourced from PubChem (CID 28900513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).