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

C19H19N3O3S — CID 28897866

IUPAC2,2-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
SMILESCC(C)(Cn1c(-c2cccnc2)nc2sc3c(c2c1=O)CCC3)C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-19(2,18(24)25)10-22-15(11-5-4-8-20-9-11)21-16-14(17(22)23)12-6-3-7-13(12)26-16/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25)
InChIKeyOXZHXRKTXIDMJW-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.12
Rot. Bonds4

About 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

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 (PubChem CID 28897866) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID28897866
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2,2-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
SMILESCC(C)(Cn1c(-c2cccnc2)nc2sc3c(c2c1=O)CCC3)C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-19(2,18(24)25)10-22-15(11-5-4-8-20-9-11)21-16-14(17(22)23)12-6-3-7-13(12)26-16/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25)
InChIKeyOXZHXRKTXIDMJW-UHFFFAOYSA-N
XLogP3.12
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2,2-dimethyl-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28898230
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
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
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
N-cyclopentyl-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529222
3-[2-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900385
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
2-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15991821
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetonitrile
CID 28529556
2-(3-methylphenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530558
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28528792
2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 28529731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Cn1c(-c2cccnc2)nc2sc3c(c2c1=O)CCC3)C(=O)O.
What is the InChIKey of 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?
The InChIKey is OXZHXRKTXIDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2,18(24)25)10-22-15(11-5-4-8-20-9-11)21-16-14(17(22)23)12-6-3-7-13(12)26-16/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 369.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28897866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).