(Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine

C38H46N2S2 — CID 143626021

IUPAC(Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCC(NC/C=C/C#CC(C)(C)C)c1csc2ccccc12.CC(NC/C=C\C#CC(C)(C)C)c1csc2ccccc12
InChIInChI=1S/2C19H23NS/c2*1-15(20-13-9-5-8-12-19(2,3)4)17-14-21-18-11-7-6-10-16(17)18/h2*5-7,9-11,14-15,20H,13H2,1-4H3/b9-5+;9-5-
InChIKeyKDLAWCRNEYDACB-YEYRGWEPSA-N
MW594.93 g/mol
LogP10.32
Rot. Bonds8

About (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine

(Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine (PubChem CID 143626021) has the molecular formula C38H46N2S2 and a molecular weight of 594.93 g/mol. Its IUPAC name is (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
PubChem CID143626021
Molecular FormulaC38H46N2S2
Molecular Weight594.93 g/mol
Exact Mass594.31
IUPAC Name(Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
SMILESCC(NC/C=C/C#CC(C)(C)C)c1csc2ccccc12.CC(NC/C=C\C#CC(C)(C)C)c1csc2ccccc12
InChIInChI=1S/2C19H23NS/c2*1-15(20-13-9-5-8-12-19(2,3)4)17-14-21-18-11-7-6-10-16(17)18/h2*5-7,9-11,14-15,20H,13H2,1-4H3/b9-5+;9-5-
InChIKeyKDLAWCRNEYDACB-YEYRGWEPSA-N
XLogP10.32
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 25002514
(Z)-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-4,4-dimethylpent-2-en-1-amine
CID 70834312
6,6-dimethyl-N-[(1R)-1-naphthalen-1-ylethyl]-7-tri(propan-2-yl)silyloxyhept-2-en-4-yn-1-amine
CID 91196178
7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-yn-1-ol
CID 91065022
N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
CID 68818161
(1R)-1-(1-benzothiophen-3-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
CID 97031531
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-6-trimethylsilylhex-2-en-4-yn-1-amine
CID 25005662
N'-[1-(1-benzothiophen-3-yl)ethyl]-N-quinolin-2-ylpropane-1,3-diamine
CID 90710081
N-[1-(1-benzothiophen-3-yl)ethyl]prop-2-enamide
CID 139021172
1-(1-benzothiophen-3-yl)-N,3,4,4-tetramethylpentan-1-amine
CID 63833773
(E)-N-[(1R)-1-naphthalen-1-ylethyl]oct-2-en-4-yne-1,8-diamine
CID 89294620
(E)-5-(4-bromophenyl)-N-(1-naphthalen-1-ylethyl)pent-2-en-4-yn-1-amine
CID 25006403

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine (CID 143626021) is (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine is CC(NC/C=C/C#CC(C)(C)C)c1csc2ccccc12.CC(NC/C=C\C#CC(C)(C)C)c1csc2ccccc12.
What is the InChIKey of (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
The InChIKey is KDLAWCRNEYDACB-YEYRGWEPSA-N. The full InChI is InChI=1S/2C19H23NS/c2*1-15(20-13-9-5-8-12-19(2,3)4)17-14-21-18-11-7-6-10-16(17)18/h2*5-7,9-11,14-15,20H,13H2,1-4H3/b9-5+;9-5-.
What are the key properties of (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine?
(Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine has a molecular weight of 594.93 g/mol, XLogP of 10.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine;(E)-N-[1-(1-benzothiophen-3-yl)ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 143626021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).