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

C16H20N2O3S — CID 4162810

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)butanoate
SMILESCCC(C(=O)OC(C)C)n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C16H20N2O3S/c1-4-11(16(20)21-9(2)3)18-8-17-14-13(15(18)19)10-6-5-7-12(10)22-14/h8-9,11H,4-7H2,1-3H3
InChIKeyKAVUOKZGHCPWOA-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.85
Rot. Bonds4

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)butanoate

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 (PubChem CID 4162810) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 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)butanoate.

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)butanoate
PubChem CID4162810
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
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)butanoate
SMILESCCC(C(=O)OC(C)C)n1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C16H20N2O3S/c1-4-11(16(20)21-9(2)3)18-8-17-14-13(15(18)19)10-6-5-7-12(10)22-14/h8-9,11H,4-7H2,1-3H3
InChIKeyKAVUOKZGHCPWOA-UHFFFAOYSA-N
XLogP2.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.85
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)butanoate 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)propanoate
CID 4162700
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
2-methylpropyl 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoate
CID 2791813
3-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39830758
propan-2-yl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4151061
N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218
methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate
CID 18201445
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
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
(2R)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]butanoic acid
CID 821994

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)butanoate?
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)butanoate (CID 4162810) 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)butanoate.
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)butanoate?
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)butanoate is CCC(C(=O)OC(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)butanoate?
The InChIKey is KAVUOKZGHCPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-11(16(20)21-9(2)3)18-8-17-14-13(15(18)19)10-6-5-7-12(10)22-14/h8-9,11H,4-7H2,1-3H3.
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)butanoate?
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 has a molecular weight of 320.41 g/mol, XLogP of 2.85, 4 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)butanoate is sourced from PubChem (CID 4162810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).