1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea

C20H19F3N2O3S — CID 112826086

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)Cc2csc3ccccc23)cc1OCC(F)(F)F
InChIInChI=1S/C20H19F3N2O3S/c1-25(10-13-11-29-18-6-4-3-5-15(13)18)19(26)24-14-7-8-16(27-2)17(9-14)28-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3,(H,24,26)
InChIKeyUYNLTHPYDVETLI-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.51
Rot. Bonds6

About 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea

1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea (PubChem CID 112826086) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea
PubChem CID112826086
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)Cc2csc3ccccc23)cc1OCC(F)(F)F
InChIInChI=1S/C20H19F3N2O3S/c1-25(10-13-11-29-18-6-4-3-5-15(13)18)19(26)24-14-7-8-16(27-2)17(9-14)28-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3,(H,24,26)
InChIKeyUYNLTHPYDVETLI-UHFFFAOYSA-N
XLogP5.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea (CID 112826086) is 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea is COc1ccc(NC(=O)N(C)Cc2csc3ccccc23)cc1OCC(F)(F)F.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea?
The InChIKey is UYNLTHPYDVETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-25(10-13-11-29-18-6-4-3-5-15(13)18)19(26)24-14-7-8-16(27-2)17(9-14)28-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3,(H,24,26).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea?
1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea has a molecular weight of 424.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methylurea is sourced from PubChem (CID 112826086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).