2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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

C16H20N2O3S3 — CID 3262924

IUPAC2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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
SMILESCC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C16H20N2O3S3/c1-8(2)23-15-17-13(22-7-11(19)20)12-9-5-16(3,4)21-6-10(9)24-14(12)18-15/h8H,5-7H2,1-4H3,(H,19,20)
InChIKeySYNYIRSRKXKANL-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.22
Rot. Bonds5

About 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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 3262924) has the molecular formula C16H20N2O3S3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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 CID3262924
Molecular FormulaC16H20N2O3S3
Molecular Weight384.55 g/mol
Exact Mass384.06
IUPAC Name2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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
SMILESCC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C16H20N2O3S3/c1-8(2)23-15-17-13(22-7-11(19)20)12-9-5-16(3,4)21-6-10(9)24-14(12)18-15/h8H,5-7H2,1-4H3,(H,19,20)
InChIKeySYNYIRSRKXKANL-UHFFFAOYSA-N
XLogP4.22
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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 3262924) is 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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 CC(C)Sc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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 SYNYIRSRKXKANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S3/c1-8(2)23-15-17-13(22-7-11(19)20)12-9-5-16(3,4)21-6-10(9)24-14(12)18-15/h8H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 2-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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-[(12,12-dimethyl-5-propan-2-ylsulfanyl-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 384.55 g/mol, XLogP of 4.22, 5 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-propan-2-ylsulfanyl-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 3262924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).