4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

C25H24FNO5S — CID 138671613

IUPAC4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1F
InChIInChI=1S/C25H24FNO5S/c1-14(16-4-6-17(7-5-16)25(29)30)27-24(28)23-18-9-10-32-13-22(18)33-21(23)12-15-3-8-20(31-2)19(26)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyAIDPPJKMDADILI-AWEZNQCLSA-N
MW469.53 g/mol
LogP4.75
Rot. Bonds7

About 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138671613) has the molecular formula C25H24FNO5S and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138671613
Molecular FormulaC25H24FNO5S
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC Name4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1F
InChIInChI=1S/C25H24FNO5S/c1-14(16-4-6-17(7-5-16)25(29)30)27-24(28)23-18-9-10-32-13-22(18)33-21(23)12-15-3-8-20(31-2)19(26)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyAIDPPJKMDADILI-AWEZNQCLSA-N
XLogP4.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138671613) is 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1F.
What is the InChIKey of 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is AIDPPJKMDADILI-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24FNO5S/c1-14(16-4-6-17(7-5-16)25(29)30)27-24(28)23-18-9-10-32-13-22(18)33-21(23)12-15-3-8-20(31-2)19(26)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,28)(H,29,30)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 469.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[(3-fluoro-4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138671613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).