4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid

C24H20F3NO4S — CID 138671595

IUPAC4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c(Cc3cccc(C(F)(F)F)c3)sc3c2CCOC3)cc1
InChIInChI=1S/C24H20F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-7,10H,8-9,11-13H2,(H,28,29)(H,30,31)
InChIKeyODYUZGSOPMSMBL-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.06
Rot. Bonds6

About 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid

4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 138671595) has the molecular formula C24H20F3NO4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
PubChem CID138671595
Molecular FormulaC24H20F3NO4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c(Cc3cccc(C(F)(F)F)c3)sc3c2CCOC3)cc1
InChIInChI=1S/C24H20F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-7,10H,8-9,11-13H2,(H,28,29)(H,30,31)
InChIKeyODYUZGSOPMSMBL-UHFFFAOYSA-N
XLogP5.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid (CID 138671595) is 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2c(Cc3cccc(C(F)(F)F)c3)sc3c2CCOC3)cc1.
What is the InChIKey of 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ODYUZGSOPMSMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S/c25-24(26,27)17-3-1-2-15(10-17)11-19-21(18-8-9-32-13-20(18)33-19)22(29)28-12-14-4-6-16(7-5-14)23(30)31/h1-7,10H,8-9,11-13H2,(H,28,29)(H,30,31).
What are the key properties of 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid?
4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 475.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 138671595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).