(6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C30H28N4S — CID 126088652

IUPAC(6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2C#N)C1
InChIInChI=1S/C30H28N4S/c1-30(2,3)23-12-13-25-26(16-32)29(35-28(25)14-23)33-17-22-19-34(27-7-5-4-6-24(22)27)18-21-10-8-20(15-31)9-11-21/h4-11,17,19,23H,12-14,18H2,1-3H3/t23-/m1/s1
InChIKeyIVIBQHJQAAREPQ-HSZRJFAPSA-N
MW476.65 g/mol
LogP7.40
Rot. Bonds4

About (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126088652) has the molecular formula C30H28N4S and a molecular weight of 476.65 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126088652
Molecular FormulaC30H28N4S
Molecular Weight476.65 g/mol
Exact Mass476.20
IUPAC Name(6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2C#N)C1
InChIInChI=1S/C30H28N4S/c1-30(2,3)23-12-13-25-26(16-32)29(35-28(25)14-23)33-17-22-19-34(27-7-5-4-6-24(22)27)18-21-10-8-20(15-31)9-11-21/h4-11,17,19,23H,12-14,18H2,1-3H3/t23-/m1/s1
InChIKeyIVIBQHJQAAREPQ-HSZRJFAPSA-N
XLogP7.40
TPSA64.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126088652) is (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cn(Cc4ccc(C#N)cc4)c4ccccc34)c2C#N)C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is IVIBQHJQAAREPQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28N4S/c1-30(2,3)23-12-13-25-26(16-32)29(35-28(25)14-23)33-17-22-19-34(27-7-5-4-6-24(22)27)18-21-10-8-20(15-31)9-11-21/h4-11,17,19,23H,12-14,18H2,1-3H3/t23-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 476.65 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126088652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).