(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile

C16H11ClN4S2 — CID 7236577

IUPAC(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)[C@@H](c2ccc(Cl)s2)[C@H]2CSCC=C2C1(C#N)C#N
InChIInChI=1S/C16H11ClN4S2/c17-13-2-1-12(23-13)14-9(5-18)15(21)16(7-19,8-20)11-3-4-22-6-10(11)14/h1-3,9-10,14,21H,4,6H2/b21-15+/t9?,10-,14+/m0/s1
InChIKeyQLIIEINRHGOSSF-KPGJXBTQSA-N
MW358.88 g/mol
LogP3.98
Rot. Bonds1

About (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile

(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile (PubChem CID 7236577) has the molecular formula C16H11ClN4S2 and a molecular weight of 358.88 g/mol. Its IUPAC name is (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile
PubChem CID7236577
Molecular FormulaC16H11ClN4S2
Molecular Weight358.88 g/mol
Exact Mass358.01
IUPAC Name(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)[C@@H](c2ccc(Cl)s2)[C@H]2CSCC=C2C1(C#N)C#N
InChIInChI=1S/C16H11ClN4S2/c17-13-2-1-12(23-13)14-9(5-18)15(21)16(7-19,8-20)11-3-4-22-6-10(11)14/h1-3,9-10,14,21H,4,6H2/b21-15+/t9?,10-,14+/m0/s1
InChIKeyQLIIEINRHGOSSF-KPGJXBTQSA-N
XLogP3.98
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.88
LogP ≤ 53.98
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 (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile with MolForge

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Related Compounds

(3R,4S,4aS,6S)-6-tert-butyl-4-(5-chlorothiophen-2-yl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7236578
(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236410
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7241422
(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 6547749
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7708006
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307329
(5S,8S,8aR)-8-(4-fluorophenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isothiochromene-5,7,7-tricarbonitrile
CID 11859177

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile (CID 7236577) is (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile is [H]/N=C1\C(C#N)[C@@H](c2ccc(Cl)s2)[C@H]2CSCC=C2C1(C#N)C#N.
What is the InChIKey of (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile?
The InChIKey is QLIIEINRHGOSSF-KPGJXBTQSA-N. The full InChI is InChI=1S/C16H11ClN4S2/c17-13-2-1-12(23-13)14-9(5-18)15(21)16(7-19,8-20)11-3-4-22-6-10(11)14/h1-3,9-10,14,21H,4,6H2/b21-15+/t9?,10-,14+/m0/s1.
What are the key properties of (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile?
(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile has a molecular weight of 358.88 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile is sourced from PubChem (CID 7236577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).