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

C20H19N5O3S — CID 4901258

IUPAC2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)O)nnc3c2CO1
InChIInChI=1S/C20H19N5O3S/c1-20(2)8-13-14(9-21)17(22-12-6-4-3-5-7-12)25-18(15(13)10-28-20)23-24-19(25)29-11-16(26)27/h3-7,22H,8,10-11H2,1-2H3,(H,26,27)
InChIKeyLDSCSSXCDROUKR-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.37
Rot. Bonds5

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

2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid (PubChem CID 4901258) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid
PubChem CID4901258
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)O)nnc3c2CO1
InChIInChI=1S/C20H19N5O3S/c1-20(2)8-13-14(9-21)17(22-12-6-4-3-5-7-12)25-18(15(13)10-28-20)23-24-19(25)29-11-16(26)27/h3-7,22H,8,10-11H2,1-2H3,(H,26,27)
InChIKeyLDSCSSXCDROUKR-UHFFFAOYSA-N
XLogP3.37
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid (CID 4901258) is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid is CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)O)nnc3c2CO1.
What is the InChIKey of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid?
The InChIKey is LDSCSSXCDROUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-20(2)8-13-14(9-21)17(22-12-6-4-3-5-7-12)25-18(15(13)10-28-20)23-24-19(25)29-11-16(26)27/h3-7,22H,8,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid?
2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid has a molecular weight of 409.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetic acid is sourced from PubChem (CID 4901258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).