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

C15H18N2O3S3 — CID 3254139

IUPAC2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid
SMILESCSc1nc(SC(C)C(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C15H18N2O3S3/c1-7(13(18)19)22-11-10-8-5-15(2,3)20-6-9(8)23-12(10)17-14(16-11)21-4/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeySTAKFNVCPDWBDN-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.83
Rot. Bonds4

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

2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid (PubChem CID 3254139) has the molecular formula C15H18N2O3S3 and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid
PubChem CID3254139
Molecular FormulaC15H18N2O3S3
Molecular Weight370.52 g/mol
Exact Mass370.05
IUPAC Name2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid
SMILESCSc1nc(SC(C)C(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C15H18N2O3S3/c1-7(13(18)19)22-11-10-8-5-15(2,3)20-6-9(8)23-12(10)17-14(16-11)21-4/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeySTAKFNVCPDWBDN-UHFFFAOYSA-N
XLogP3.83
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid (CID 3254139) is 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid is CSc1nc(SC(C)C(=O)O)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid?
The InChIKey is STAKFNVCPDWBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S3/c1-7(13(18)19)22-11-10-8-5-15(2,3)20-6-9(8)23-12(10)17-14(16-11)21-4/h7H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid?
2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid has a molecular weight of 370.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 3254139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).