3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline

C21H17ClN2S2 — CID 19421035

IUPAC3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)c(Cl)c1
InChIInChI=1S/C21H17ClN2S2/c1-24(2)15-7-8-16(17(22)13-15)14-11-18(20-5-3-9-25-20)23-19(12-14)21-6-4-10-26-21/h3-13H,1-2H3
InChIKeyCJYZMVBCLHJQED-UHFFFAOYSA-N
MW396.97 g/mol
LogP6.93
Rot. Bonds4

About 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline

3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline (PubChem CID 19421035) has the molecular formula C21H17ClN2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline
PubChem CID19421035
Molecular FormulaC21H17ClN2S2
Molecular Weight396.97 g/mol
Exact Mass396.05
IUPAC Name3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)c(Cl)c1
InChIInChI=1S/C21H17ClN2S2/c1-24(2)15-7-8-16(17(22)13-15)14-11-18(20-5-3-9-25-20)23-19(12-14)21-6-4-10-26-21/h3-13H,1-2H3
InChIKeyCJYZMVBCLHJQED-UHFFFAOYSA-N
XLogP6.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline?
The IUPAC name of 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline (CID 19421035) is 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline.
What is the SMILES notation for 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline?
The canonical SMILES for 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline is CN(C)c1ccc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline?
The InChIKey is CJYZMVBCLHJQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S2/c1-24(2)15-7-8-16(17(22)13-15)14-11-18(20-5-3-9-25-20)23-19(12-14)21-6-4-10-26-21/h3-13H,1-2H3.
What are the key properties of 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline?
3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline has a molecular weight of 396.97 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline is sourced from PubChem (CID 19421035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).