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

C25H24FNO4S — CID 138672156

IUPAC4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyUSZIYHBAIMRHPX-HNNXBMFYSA-N
MW453.54 g/mol
LogP4.93
Rot. Bonds7

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

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138672156) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138672156
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyUSZIYHBAIMRHPX-HNNXBMFYSA-N
XLogP4.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138672156) is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is USZIYHBAIMRHPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138672156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).