(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

C19H22ClNS — CID 6918070

IUPAC(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Cl)csc12
InChIInChI=1S/C19H22ClNS/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-16-17(20)14-22-18(15)16/h5,7-10,14H,12-13H2,1-4H3/b7-5+
InChIKeyHTGDXVFSLALAAZ-FNORWQNLSA-N
MW331.91 g/mol
LogP5.59
Rot. Bonds4

About (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 6918070) has the molecular formula C19H22ClNS and a molecular weight of 331.91 g/mol. Its IUPAC name is (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID6918070
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Cl)csc12
InChIInChI=1S/C19H22ClNS/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-16-17(20)14-22-18(15)16/h5,7-10,14H,12-13H2,1-4H3/b7-5+
InChIKeyHTGDXVFSLALAAZ-FNORWQNLSA-N
XLogP5.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.91
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 6918070) is (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Cl)csc12.
What is the InChIKey of (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is HTGDXVFSLALAAZ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H22ClNS/c1-19(2,3)11-6-5-7-12-21(4)13-15-9-8-10-16-17(20)14-22-18(15)16/h5,7-10,14H,12-13H2,1-4H3/b7-5+.
What are the key properties of (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
(E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 331.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 6918070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).