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

C19H15N3OS — CID 5211566

IUPAC4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C(c1ccccc1)C(C#N)=C(N)O3
InChIInChI=1S/C19H15N3OS/c1-10-8-11(2)22-19-14(10)16-17(24-19)15(12-6-4-3-5-7-12)13(9-20)18(21)23-16/h3-8,15H,21H2,1-2H3
InChIKeyGZUOTRVJWDNTPO-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.13
Rot. Bonds1

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

4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (PubChem CID 5211566) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
PubChem CID5211566
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C(c1ccccc1)C(C#N)=C(N)O3
InChIInChI=1S/C19H15N3OS/c1-10-8-11(2)22-19-14(10)16-17(24-19)15(12-6-4-3-5-7-12)13(9-20)18(21)23-16/h3-8,15H,21H2,1-2H3
InChIKeyGZUOTRVJWDNTPO-UHFFFAOYSA-N
XLogP4.13
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4-(3-fluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile
CID 620761
2'-Amino-1-ethyl-7',9'-dimethylspiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-3'-carbonitrile
CID 660238
2'-Amino-7',9'-dimethyl-1-propylspiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-3'-carbonitrile
CID 3156458
1'-acetyl-2-amino-3-cyano-7,9-dimethylspiro[4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-4,4'-piperidine]
CID 654562
2-Amino-7,9-dimethyl-2',3',5',6'-tetrahydrospiro[pyrano[2',3':4,5]thieno[2,3-b]pyridine-4,4'-thiopyran]-3-carbonitrile
CID 2961942
Ethyl 2'-amino-3'-cyano-7',9'-dimethylspiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-1-carboxylate
CID 2961994
3-Amino-6-cyclopropyl-4-(4-methoxyphenyl)-2-thieno[2,3-b]pyridinecarbonitrile
CID 869172
2-amino-4-(4-methoxyphenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile
CID 4195993
3-Amino-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonitrile
CID 71718991
3-Amino-6-(3-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
CID 942046
3-Amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonitrile
CID 845467
2-amino-4-(3,4-difluorophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile
CID 3154885

Frequently Asked Questions

What is the IUPAC name of 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The IUPAC name of 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (CID 5211566) is 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile.
What is the SMILES notation for 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The canonical SMILES for 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is Cc1cc(C)c2c3c(sc2n1)C(c1ccccc1)C(C#N)=C(N)O3.
What is the InChIKey of 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The InChIKey is GZUOTRVJWDNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-10-8-11(2)22-19-14(10)16-17(24-19)15(12-6-4-3-5-7-12)13(9-20)18(21)23-16/h3-8,15H,21H2,1-2H3.
What are the key properties of 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-11,13-dimethyl-6-phenyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is sourced from PubChem (CID 5211566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).