(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

C19H17N5S — CID 98129594

IUPAC(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3[C@@H]1CC2
InChIInChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,15-17H,2-3,23H2,1H3/t12-,15-,16-,17-/m0/s1
InChIKeyFJJCTRCHQLJSEN-STECZYCISA-N
MW347.45 g/mol
LogP2.63
Rot. Bonds1

About (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile

(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (PubChem CID 98129594) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.

Molecular Properties

Compound Name(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
PubChem CID98129594
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3[C@@H]1CC2
InChIInChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,15-17H,2-3,23H2,1H3/t12-,15-,16-,17-/m0/s1
InChIKeyFJJCTRCHQLJSEN-STECZYCISA-N
XLogP2.63
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,9S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98340993
(1S,2R,3R,9R)-5-amino-3-(4-methoxyphenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 57149819
(1R,2R,3S,9S)-5-amino-3-(3,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51555746
(1R,2S,3R,9S)-5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 6582786
5-amino-12-methyl-3-[3-(trifluoromethyl)phenyl]-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 19576860
(1S,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 51505716
(1R,2R,3S,9R)-5-amino-3-(2-chlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 124552213
(1R,2S,3S,9R)-5-amino-3-(2-bromophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 98650503
5-amino-3-(2,4-dichlorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 56698294
(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
CID 92846522
6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 16761142
(8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1238561

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The IUPAC name of (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (CID 98129594) is (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.
What is the SMILES notation for (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The canonical SMILES for (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is CN1[C@@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3[C@@H]1CC2.
What is the InChIKey of (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The InChIKey is FJJCTRCHQLJSEN-STECZYCISA-N. The full InChI is InChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,15-17H,2-3,23H2,1H3/t12-,15-,16-,17-/m0/s1.
What are the key properties of (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
(1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile has a molecular weight of 347.45 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,9S)-5-amino-12-methyl-3-thiophen-3-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is sourced from PubChem (CID 98129594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).