4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile

C17H17N3OS2 — CID 2961942

IUPAC4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C1(CCSCC1)C(C#N)=C(N)O3
InChIInChI=1S/C17H17N3OS2/c1-9-7-10(2)20-16-12(9)13-14(23-16)17(3-5-22-6-4-17)11(8-18)15(19)21-13/h7H,3-6,19H2,1-2H3
InChIKeyYMUACQGRPFSCTH-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.76
Rot. Bonds

About 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile

4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile (PubChem CID 2961942) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile.

Molecular Properties

Compound Name4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile
PubChem CID2961942
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C1(CCSCC1)C(C#N)=C(N)O3
InChIInChI=1S/C17H17N3OS2/c1-9-7-10(2)20-16-12(9)13-14(23-16)17(3-5-22-6-4-17)11(8-18)15(19)21-13/h7H,3-6,19H2,1-2H3
InChIKeyYMUACQGRPFSCTH-UHFFFAOYSA-N
XLogP3.76
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile 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 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile?
The IUPAC name of 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile (CID 2961942) is 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile.
What is the SMILES notation for 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile?
The canonical SMILES for 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile is Cc1cc(C)c2c3c(sc2n1)C1(CCSCC1)C(C#N)=C(N)O3.
What is the InChIKey of 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile?
The InChIKey is YMUACQGRPFSCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-9-7-10(2)20-16-12(9)13-14(23-16)17(3-5-22-6-4-17)11(8-18)15(19)21-13/h7H,3-6,19H2,1-2H3.
What are the key properties of 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile?
4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile has a molecular weight of 343.48 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-11,13-dimethylspiro[3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6,4'-thiane]-5-carbonitrile is sourced from PubChem (CID 2961942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).