4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline

C25H31NO4S — CID 118656616

IUPAC4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOc1cc(C)cc(OC)c1-c1sc(-c2c(OC)cc(N(C)C)cc2OC)c(C)c1C
InChIInChI=1S/C25H31NO4S/c1-14-10-18(27-6)22(19(11-14)28-7)24-15(2)16(3)25(31-24)23-20(29-8)12-17(26(4)5)13-21(23)30-9/h10-13H,1-9H3
InChIKeyIBRUWYYYJILXNR-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.11
Rot. Bonds7

About 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline

4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (PubChem CID 118656616) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
PubChem CID118656616
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOc1cc(C)cc(OC)c1-c1sc(-c2c(OC)cc(N(C)C)cc2OC)c(C)c1C
InChIInChI=1S/C25H31NO4S/c1-14-10-18(27-6)22(19(11-14)28-7)24-15(2)16(3)25(31-24)23-20(29-8)12-17(26(4)5)13-21(23)30-9/h10-13H,1-9H3
InChIKeyIBRUWYYYJILXNR-UHFFFAOYSA-N
XLogP6.11
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The IUPAC name of 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (CID 118656616) is 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is COc1cc(C)cc(OC)c1-c1sc(-c2c(OC)cc(N(C)C)cc2OC)c(C)c1C.
What is the InChIKey of 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The InChIKey is IBRUWYYYJILXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-14-10-18(27-6)22(19(11-14)28-7)24-15(2)16(3)25(31-24)23-20(29-8)12-17(26(4)5)13-21(23)30-9/h10-13H,1-9H3.
What are the key properties of 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline has a molecular weight of 441.59 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethoxy-4-methylphenyl)-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is sourced from PubChem (CID 118656616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).