(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C19H19N5S — CID 7091911

IUPAC(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)C)C[C@H]2[C@H](c2ccsc2)C1(C#N)C#N
InChIInChI=1S/C19H19N5S/c1-12(2)24-5-3-14-15(7-20)18(23)19(10-21,11-22)17(16(14)8-24)13-4-6-25-9-13/h3-4,6,9,12,15-17,23H,5,8H2,1-2H3/b23-18+/t15?,16-,17+/m1/s1
InChIKeyFCSZHEBFDLRJNV-UUSHFRLWSA-N
MW349.46 g/mol
LogP3.31
Rot. Bonds2

About (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 7091911) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID7091911
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)C)C[C@H]2[C@H](c2ccsc2)C1(C#N)C#N
InChIInChI=1S/C19H19N5S/c1-12(2)24-5-3-14-15(7-20)18(23)19(10-21,11-22)17(16(14)8-24)13-4-6-25-9-13/h3-4,6,9,12,15-17,23H,5,8H2,1-2H3/b23-18+/t15?,16-,17+/m1/s1
InChIKeyFCSZHEBFDLRJNV-UUSHFRLWSA-N
XLogP3.31
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile with MolForge

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Related Compounds

6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 73135821
(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237530
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103466
(8S,8aS)-8-(2,4-difluorophenyl)-6-imino-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7113741
(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11891710
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11861626
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
(8R,8aR)-6-imino-2-propyl-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898454
(8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241334

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 7091911) is (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(C(C)C)C[C@H]2[C@H](c2ccsc2)C1(C#N)C#N.
What is the InChIKey of (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is FCSZHEBFDLRJNV-UUSHFRLWSA-N. The full InChI is InChI=1S/C19H19N5S/c1-12(2)24-5-3-14-15(7-20)18(23)19(10-21,11-22)17(16(14)8-24)13-4-6-25-9-13/h3-4,6,9,12,15-17,23H,5,8H2,1-2H3/b23-18+/t15?,16-,17+/m1/s1.
What are the key properties of (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 349.46 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7091911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).