propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate

C15H18N2O3S — CID 4162700

IUPACpropan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
SMILESCC(C)OC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H18N2O3S/c1-8(2)20-15(19)9(3)17-7-16-13-12(14(17)18)10-5-4-6-11(10)21-13/h7-9H,4-6H2,1-3H3
InChIKeyDWFCDDWFACDQBK-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.46
Rot. Bonds3

About propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate

propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate (PubChem CID 4162700) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
PubChem CID4162700
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namepropan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
SMILESCC(C)OC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C15H18N2O3S/c1-8(2)20-15(19)9(3)17-7-16-13-12(14(17)18)10-5-4-6-11(10)21-13/h7-9H,4-6H2,1-3H3
InChIKeyDWFCDDWFACDQBK-UHFFFAOYSA-N
XLogP2.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Analyze propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate with MolForge

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Related Compounds

propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate
CID 4162810
2-methoxyethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 3650284
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
[(2S)-butan-2-yl] (2R)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
CID 7199265
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 1412625
3-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39830758
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
CID 23410906
propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate?
The IUPAC name of propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate (CID 4162700) is propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate.
What is the SMILES notation for propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate?
The canonical SMILES for propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate is CC(C)OC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate?
The InChIKey is DWFCDDWFACDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-8(2)20-15(19)9(3)17-7-16-13-12(14(17)18)10-5-4-6-11(10)21-13/h7-9H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate?
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate has a molecular weight of 306.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate is sourced from PubChem (CID 4162700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).