3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine

C22H18ClFN2O3S — CID 11430707

IUPAC3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESCOc1cc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)cc(OC)c1OC
InChIInChI=1S/C22H18ClFN2O3S/c1-27-17-7-12(8-18(28-2)20(17)29-3)13-9-26-22(25)19-14(10-30-21(13)19)11-4-5-16(24)15(23)6-11/h4-10H,1-3H3,(H2,25,26)
InChIKeyFWOCGIOVAMTZBW-UHFFFAOYSA-N
MW444.92 g/mol
LogP6.03
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine

3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 11430707) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID11430707
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESCOc1cc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)cc(OC)c1OC
InChIInChI=1S/C22H18ClFN2O3S/c1-27-17-7-12(8-18(28-2)20(17)29-3)13-9-26-22(25)19-14(10-30-21(13)19)11-4-5-16(24)15(23)6-11/h4-10H,1-3H3,(H2,25,26)
InChIKeyFWOCGIOVAMTZBW-UHFFFAOYSA-N
XLogP6.03
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine (CID 11430707) is 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine is COc1cc(-c2cnc(N)c3c(-c4ccc(F)c(Cl)c4)csc23)cc(OC)c1OC.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is FWOCGIOVAMTZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c1-27-17-7-12(8-18(28-2)20(17)29-3)13-9-26-22(25)19-14(10-30-21(13)19)11-4-5-16(24)15(23)6-11/h4-10H,1-3H3,(H2,25,26).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine?
3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 444.92 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-7-(3,4,5-trimethoxyphenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 11430707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).