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

C24H22FNO4S — CID 138670961

IUPAC4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Cc2cccc(F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22FNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyWSUJHCNGVYBISU-AWEZNQCLSA-N
MW439.51 g/mol
LogP4.74
Rot. Bonds6

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

4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138670961) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138670961
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Name4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Cc2cccc(F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22FNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyWSUJHCNGVYBISU-AWEZNQCLSA-N
XLogP4.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid 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 4-[(1S)-1-[[2-[(3-fluorophenyl)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-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138670961) is 4-[(1S)-1-[[2-[(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Cc2cccc(F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WSUJHCNGVYBISU-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22FNO4S/c1-14(16-5-7-17(8-6-16)24(28)29)26-23(27)22-19-9-10-30-13-21(19)31-20(22)12-15-3-2-4-18(25)11-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 439.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[(3-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138670961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).