2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid

C13H14N2O4S2 — CID 826348

IUPAC2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid
SMILESCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1
InChIInChI=1S/C13H14N2O4S2/c1-13(2)3-6-7(4-19-13)21-11-9(6)10(18)14-12(15-11)20-5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyYTHKDBDZPVYZMQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.01
Rot. Bonds3

About 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid

2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid (PubChem CID 826348) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid
PubChem CID826348
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid
SMILESCC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1
InChIInChI=1S/C13H14N2O4S2/c1-13(2)3-6-7(4-19-13)21-11-9(6)10(18)14-12(15-11)20-5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyYTHKDBDZPVYZMQ-UHFFFAOYSA-N
XLogP2.01
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid (CID 826348) is 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid is CC1(C)Cc2c(sc3nc(SCC(=O)O)[nH]c(=O)c23)CO1.
What is the InChIKey of 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid?
The InChIKey is YTHKDBDZPVYZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-13(2)3-6-7(4-19-13)21-11-9(6)10(18)14-12(15-11)20-5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid?
2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid has a molecular weight of 326.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid is sourced from PubChem (CID 826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).