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

C25H20FNO4S — CID 138670556

IUPAC4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C#Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20FNO4S/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,12-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyJODYCIPGATWVBC-HNNXBMFYSA-N
MW449.50 g/mol
LogP4.55
Rot. Bonds4

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

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138670556) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-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)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138670556
Molecular FormulaC25H20FNO4S
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C#Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20FNO4S/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,12-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
InChIKeyJODYCIPGATWVBC-HNNXBMFYSA-N
XLogP4.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-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-[2-(4-fluorophenyl)ethynyl]-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)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138670556) is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-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)ethynyl]-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)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C#Cc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is JODYCIPGATWVBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20FNO4S/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,12-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 449.50 g/mol, XLogP of 4.55, 4 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)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138670556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).