6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

C18H16ClN5S — CID 646132

IUPAC6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3
InChIKeyJMGUNBRJOCQPKP-UHFFFAOYSA-N
MW369.88 g/mol
LogP3.15
Rot. Bonds2

About 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 646132) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID646132
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3
InChIKeyJMGUNBRJOCQPKP-UHFFFAOYSA-N
XLogP3.15
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 646132) is 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CCN1CC=C2C(C1)C(c1ccc(Cl)s1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is JMGUNBRJOCQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5S/c1-2-24-6-5-13-12(8-24)16(14-3-4-15(19)25-14)11(7-20)17(23)18(13,9-21)10-22/h3-5,12,16H,2,6,8,23H2,1H3.
What are the key properties of 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile has a molecular weight of 369.88 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 646132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).