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

C20H17N3O2S — CID 4195993

IUPAC4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C20H17N3O2S/c1-10-8-11(2)23-20-15(10)17-18(26-20)16(14(9-21)19(22)25-17)12-4-6-13(24-3)7-5-12/h4-8,16H,22H2,1-3H3
InChIKeyZPNSBKXDGIEISR-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.14
Rot. Bonds2

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

4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (PubChem CID 4195993) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-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-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
PubChem CID4195993
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1
InChIInChI=1S/C20H17N3O2S/c1-10-8-11(2)23-20-15(10)17-18(26-20)16(14(9-21)19(22)25-17)12-4-6-13(24-3)7-5-12/h4-8,16H,22H2,1-3H3
InChIKeyZPNSBKXDGIEISR-UHFFFAOYSA-N
XLogP4.14
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-Amino-4-(4-methoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carbonitrile
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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
4,6-Bis(4-methoxyphenyl)-2-(methylthio)nicotinonitrile
CID 1049792
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-(Ethylthio)-4,6-bis(4-methoxyphenyl)nicotinonitrile
CID 1067657
2-(Ethylthio)-6-(4-methoxyphenyl)-4-phenylnicotinonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-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-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (CID 4195993) is 4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-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-6-(4-methoxyphenyl)-11,13-dimethyl-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-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1.
What is the InChIKey of 4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-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 ZPNSBKXDGIEISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-10-8-11(2)23-20-15(10)17-18(26-20)16(14(9-21)19(22)25-17)12-4-6-13(24-3)7-5-12/h4-8,16H,22H2,1-3H3.
What are the key properties of 4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-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 363.44 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-methoxyphenyl)-11,13-dimethyl-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 4195993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).