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

C15H18N2O3S2 — CID 4269647

IUPAC2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid
SMILESCCc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C15H18N2O3S2/c1-4-10-16-13(21-7-11(18)19)12-8-5-15(2,3)20-6-9(8)22-14(12)17-10/h4-7H2,1-3H3,(H,18,19)
InChIKeyIVBQTVBFRDVSNM-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.28
Rot. Bonds4

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

2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid (PubChem CID 4269647) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid
PubChem CID4269647
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid
SMILESCCc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C15H18N2O3S2/c1-4-10-16-13(21-7-11(18)19)12-8-5-15(2,3)20-6-9(8)22-14(12)17-10/h4-7H2,1-3H3,(H,18,19)
InChIKeyIVBQTVBFRDVSNM-UHFFFAOYSA-N
XLogP3.28
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid (CID 4269647) is 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid is CCc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid?
The InChIKey is IVBQTVBFRDVSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-4-10-16-13(21-7-11(18)19)12-8-5-15(2,3)20-6-9(8)22-14(12)17-10/h4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid?
2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid has a molecular weight of 338.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 4269647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).