4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline

C18H16ClNOS2 — CID 23372705

IUPAC4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2sc(Cl)cc2-c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C18H16ClNOS2/c1-20-14-7-3-13(4-8-14)18-16(11-17(19)22-18)12-5-9-15(10-6-12)23(2)21/h3-11,20H,1-2H3
InChIKeyVCGIJBLKGIDUAC-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.51
Rot. Bonds4

About 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline

4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline (PubChem CID 23372705) has the molecular formula C18H16ClNOS2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline
PubChem CID23372705
Molecular FormulaC18H16ClNOS2
Molecular Weight361.92 g/mol
Exact Mass361.04
IUPAC Name4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline
SMILESCNc1ccc(-c2sc(Cl)cc2-c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C18H16ClNOS2/c1-20-14-7-3-13(4-8-14)18-16(11-17(19)22-18)12-5-9-15(10-6-12)23(2)21/h3-11,20H,1-2H3
InChIKeyVCGIJBLKGIDUAC-UHFFFAOYSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline?
The IUPAC name of 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline (CID 23372705) is 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline.
What is the SMILES notation for 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline?
The canonical SMILES for 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline is CNc1ccc(-c2sc(Cl)cc2-c2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline?
The InChIKey is VCGIJBLKGIDUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS2/c1-20-14-7-3-13(4-8-14)18-16(11-17(19)22-18)12-5-9-15(10-6-12)23(2)21/h3-11,20H,1-2H3.
What are the key properties of 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline?
4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline has a molecular weight of 361.92 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(4-methylsulfinylphenyl)thiophen-2-yl]-N-methylaniline is sourced from PubChem (CID 23372705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).