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

C17H14BrN5S — CID 7241334

IUPAC(8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C)C[C@@H]2[C@H](c2ccc(Br)s2)C1(C#N)C#N
InChIInChI=1S/C17H14BrN5S/c1-23-5-4-10-11(6-19)16(22)17(8-20,9-21)15(12(10)7-23)13-2-3-14(18)24-13/h2-4,11-12,15,22H,5,7H2,1H3/b22-16+/t11?,12-,15+/m0/s1
InChIKeyPFVVQFOUQLCMDQ-MWWIMTEMSA-N
MW400.31 g/mol
LogP3.29
Rot. Bonds1

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

(8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 7241334) has the molecular formula C17H14BrN5S and a molecular weight of 400.31 g/mol. Its IUPAC name is (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID7241334
Molecular FormulaC17H14BrN5S
Molecular Weight400.31 g/mol
Exact Mass399.02
IUPAC Name(8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C)C[C@@H]2[C@H](c2ccc(Br)s2)C1(C#N)C#N
InChIInChI=1S/C17H14BrN5S/c1-23-5-4-10-11(6-19)16(22)17(8-20,9-21)15(12(10)7-23)13-2-3-14(18)24-13/h2-4,11-12,15,22H,5,7H2,1H3/b22-16+/t11?,12-,15+/m0/s1
InChIKeyPFVVQFOUQLCMDQ-MWWIMTEMSA-N
XLogP3.29
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.29
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

(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
(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
8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(8R,8aR)-8-(2,3-dichlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336515
(8S,8aS)-8-(2,4-dimethoxyphenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7309577
[4-[(5R,8S,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenyl] acetate
CID 11878431
methyl 4-[(8S,8aS)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307226
(8R,8aR)-6-imino-2-propyl-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898454
(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6577583
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]-2-methoxyphenoxy]acetamide
CID 7182730
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 7241334) is (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(C)C[C@@H]2[C@H](c2ccc(Br)s2)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is PFVVQFOUQLCMDQ-MWWIMTEMSA-N. The full InChI is InChI=1S/C17H14BrN5S/c1-23-5-4-10-11(6-19)16(22)17(8-20,9-21)15(12(10)7-23)13-2-3-14(18)24-13/h2-4,11-12,15,22H,5,7H2,1H3/b22-16+/t11?,12-,15+/m0/s1.
What are the key properties of (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 400.31 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-(5-bromothiophen-2-yl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7241334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).