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

C21H21N5OS — CID 7237530

IUPAC(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-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(=O)C(C)(C)C)C[C@@H]2[C@H](c2ccsc2)C1(C#N)C#N
InChIInChI=1S/C21H21N5OS/c1-20(2,3)19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-28-10-13/h4-5,7,10,15-17,25H,6,9H2,1-3H3/b25-18+/t15?,16-,17-/m0/s1
InChIKeyBSAPMPIEEHVBQV-SGCMXXSZSA-N
MW391.50 g/mol
LogP3.47
Rot. Bonds1

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

(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 7237530) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID7237530
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-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(=O)C(C)(C)C)C[C@@H]2[C@H](c2ccsc2)C1(C#N)C#N
InChIInChI=1S/C21H21N5OS/c1-20(2,3)19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-28-10-13/h4-5,7,10,15-17,25H,6,9H2,1-3H3/b25-18+/t15?,16-,17-/m0/s1
InChIKeyBSAPMPIEEHVBQV-SGCMXXSZSA-N
XLogP3.47
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.47
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'}

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Related Compounds

(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
(8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1238561
6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 16761142
tert-butyl (8S,8aR)-5,7,7-tricyano-6-imino-8-[4-(trifluoromethyl)phenyl]-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 40730165
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7236239
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
ethyl (8S,8aS)-5,7,7-tricyano-6-imino-8-(5-methylfuran-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6964910
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(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
6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 73135821
(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 6964977

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (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) is (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-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(=O)C(C)(C)C)C[C@@H]2[C@H](c2ccsc2)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is BSAPMPIEEHVBQV-SGCMXXSZSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-20(2,3)19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-28-10-13/h4-5,7,10,15-17,25H,6,9H2,1-3H3/b25-18+/t15?,16-,17-/m0/s1.
What are the key properties of (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-(2,2-dimethylpropanoyl)-6-imino-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7237530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).