(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

C21H21ClN4S — CID 7236578

IUPAC(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
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccc(Cl)s2)[C@@H]2C[C@@H](C(C)(C)C)CC=C2C1(C#N)C#N
InChIInChI=1S/C21H21ClN4S/c1-20(2,3)12-4-5-15-13(8-12)18(16-6-7-17(22)27-16)14(9-23)19(26)21(15,10-24)11-25/h5-7,12-14,18,26H,4,8H2,1-3H3/b26-19+/t12-,13+,14+,18-/m0/s1
InChIKeyYFNJTLSXMMOCMQ-DKZGPQSJSA-N
MW396.95 g/mol
LogP5.69
Rot. Bonds1

About (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

(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 (PubChem CID 7236578) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7236578
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC Name(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
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccc(Cl)s2)[C@@H]2C[C@@H](C(C)(C)C)CC=C2C1(C#N)C#N
InChIInChI=1S/C21H21ClN4S/c1-20(2,3)12-4-5-15-13(8-12)18(16-6-7-17(22)27-16)14(9-23)19(26)21(15,10-24)11-25/h5-7,12-14,18,26H,4,8H2,1-3H3/b26-19+/t12-,13+,14+,18-/m0/s1
InChIKeyYFNJTLSXMMOCMQ-DKZGPQSJSA-N
XLogP5.69
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(8R,8aR)-8-(5-chlorothiophen-2-yl)-6-imino-3,7,8,8a-tetrahydro-1H-isothiochromene-5,5,7-tricarbonitrile
CID 7236577
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
(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
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 6949077
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965408
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895433
(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-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\[C@H](C#N)[C@@H](c2ccc(Cl)s2)[C@@H]2C[C@@H](C(C)(C)C)CC=C2C1(C#N)C#N.
What is the InChIKey of (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?
The InChIKey is YFNJTLSXMMOCMQ-DKZGPQSJSA-N. The full InChI is InChI=1S/C21H21ClN4S/c1-20(2,3)12-4-5-15-13(8-12)18(16-6-7-17(22)27-16)14(9-23)19(26)21(15,10-24)11-25/h5-7,12-14,18,26H,4,8H2,1-3H3/b26-19+/t12-,13+,14+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.95 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7236578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).