(6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C20H20N4O5S — CID 137085787

IUPAC(6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2C#N)C1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)12-4-5-14-15(9-21)19(30-17(14)7-12)22-10-11-6-13(23(26)27)8-16(18(11)25)24(28)29/h6,8,10,12,25H,4-5,7H2,1-3H3/t12-/m0/s1
InChIKeyKDMZDQDAPAYNLO-LBPRGKRZSA-N
MW428.47 g/mol
LogP5.04
Rot. Bonds4

About (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 137085787) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID137085787
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2C#N)C1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)12-4-5-14-15(9-21)19(30-17(14)7-12)22-10-11-6-13(23(26)27)8-16(18(11)25)24(28)29/h6,8,10,12,25H,4-5,7H2,1-3H3/t12-/m0/s1
InChIKeyKDMZDQDAPAYNLO-LBPRGKRZSA-N
XLogP5.04
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-[[5-(1-adamantyl)-2-hydroxy-3-nitrophenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 136882415
(6R)-6-tert-butyl-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126100324
(6R)-6-tert-butyl-2-[(4-methyl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094351
(6S)-6-tert-butyl-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126087454
6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 6105980
(6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126090887
(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126128289
(6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126086910
(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644
(6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098510
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5252941
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027494

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 137085787) is (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2C#N)C1.
What is the InChIKey of (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KDMZDQDAPAYNLO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-20(2,3)12-4-5-14-15(9-21)19(30-17(14)7-12)22-10-11-6-13(23(26)27)8-16(18(11)25)24(28)29/h6,8,10,12,25H,4-5,7H2,1-3H3/t12-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 428.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 137085787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).