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

C19H17N5S — CID 657926

IUPAC(3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2
InChIInChI=1S/C19H17N5S/c1-24-11-4-5-14(24)16-12(7-11)13(8-20)18(23)19(9-21,10-22)17(16)15-3-2-6-25-15/h2-3,6-7,11,14,16-17H,4-5,23H2,1H3/t11?,14?,16?,17-/m0/s1
InChIKeyVCWFGDAOTFYHFQ-MJTTZUFASA-N
MW347.45 g/mol
LogP2.63
Rot. Bonds1

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

(3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (PubChem CID 657926) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.

Molecular Properties

Compound Name(3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
PubChem CID657926
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name(3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
SMILESCN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2
InChIInChI=1S/C19H17N5S/c1-24-11-4-5-14(24)16-12(7-11)13(8-20)18(23)19(9-21,10-22)17(16)15-3-2-6-25-15/h2-3,6-7,11,14,16-17H,4-5,23H2,1H3/t11?,14?,16?,17-/m0/s1
InChIKeyVCWFGDAOTFYHFQ-MJTTZUFASA-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'}

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

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Related Compounds

6-amino-8-(5-chloro-2-thienyl)-2-ethyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile
CID 646132
2-amino-6-methyl-4-(thiophen-2-yl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 653599
6-amino-2-methyl-8-(thiophen-3-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
CID 3804843
6-amino-2-methyl-8-(2-thienyl)-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CID 5284728
(8R,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
CID 6544565
6-Amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 2860475
(4S,4aS)-2-amino-10-methyl-4-(thiophen-3-yl)-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
CID 658088
4H-Naphthalene-1,3,3-tricarbonitrile, 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-
CID 3719172
6-Amino-2-ethyl-8-(2-thienyl)-1,2,6,7,8,8a-hexahydroisoquinoline-5,7,7-tricarb onitrile
CID 3156454
6-amino-2-propyl-8-(3-thienyl)-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile
CID 2860150
6-Amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 2860738
2-Amino-4-(2-thienyl)-3,4,5,6,7,4a-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 2839346

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The IUPAC name of (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile (CID 657926) is (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.
What is the SMILES notation for (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The canonical SMILES for (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2.
What is the InChIKey of (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
The InChIKey is VCWFGDAOTFYHFQ-MJTTZUFASA-N. The full InChI is InChI=1S/C19H17N5S/c1-24-11-4-5-14(24)16-12(7-11)13(8-20)18(23)19(9-21,10-22)17(16)15-3-2-6-25-15/h2-3,6-7,11,14,16-17H,4-5,23H2,1H3/t11?,14?,16?,17-/m0/s1.
What are the key properties of (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile?
(3S)-5-amino-12-methyl-3-thiophen-2-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 (3S)-5-amino-12-methyl-3-thiophen-2-yl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile is sourced from PubChem (CID 657926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).