4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline

C20H20ClNS — CID 58242621

IUPAC4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline
SMILESCc1ccc(Cl)c(Cc2ccc(-c3ccc(N(C)C)cc3)s2)c1
InChIInChI=1S/C20H20ClNS/c1-14-4-10-19(21)16(12-14)13-18-9-11-20(23-18)15-5-7-17(8-6-15)22(2)3/h4-12H,13H2,1-3H3
InChIKeyXDKFRKDFQSGPCY-UHFFFAOYSA-N
MW341.91 g/mol
LogP6.03
Rot. Bonds4

About 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline

4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline (PubChem CID 58242621) has the molecular formula C20H20ClNS and a molecular weight of 341.91 g/mol. Its IUPAC name is 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline
PubChem CID58242621
Molecular FormulaC20H20ClNS
Molecular Weight341.91 g/mol
Exact Mass341.10
IUPAC Name4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline
SMILESCc1ccc(Cl)c(Cc2ccc(-c3ccc(N(C)C)cc3)s2)c1
InChIInChI=1S/C20H20ClNS/c1-14-4-10-19(21)16(12-14)13-18-9-11-20(23-18)15-5-7-17(8-6-15)22(2)3/h4-12H,13H2,1-3H3
InChIKeyXDKFRKDFQSGPCY-UHFFFAOYSA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.91
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline (CID 58242621) is 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline is Cc1ccc(Cl)c(Cc2ccc(-c3ccc(N(C)C)cc3)s2)c1.
What is the InChIKey of 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline?
The InChIKey is XDKFRKDFQSGPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNS/c1-14-4-10-19(21)16(12-14)13-18-9-11-20(23-18)15-5-7-17(8-6-15)22(2)3/h4-12H,13H2,1-3H3.
What are the key properties of 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline?
4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline has a molecular weight of 341.91 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-5-methylphenyl)methyl]thiophen-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 58242621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).