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

C26H22FNO4S — CID 156680477

IUPACmethyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C#Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIInChI=1S/C26H22FNO4S/c1-16(18-6-8-19(9-7-18)26(30)31-2)28-25(29)24-21-13-14-32-15-23(21)33-22(24)12-5-17-3-10-20(27)11-4-17/h3-4,6-11,16H,13-15H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyWNBZKHXOXVWNSX-INIZCTEOSA-N
MW463.53 g/mol
LogP4.64
Rot. Bonds4

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

methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate (PubChem CID 156680477) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate
PubChem CID156680477
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Namemethyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C#Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIInChI=1S/C26H22FNO4S/c1-16(18-6-8-19(9-7-18)26(30)31-2)28-25(29)24-21-13-14-32-15-23(21)33-22(24)12-5-17-3-10-20(27)11-4-17/h3-4,6-11,16H,13-15H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyWNBZKHXOXVWNSX-INIZCTEOSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate (CID 156680477) is methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C#Cc3ccc(F)cc3)sc3c2CCOC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is WNBZKHXOXVWNSX-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-16(18-6-8-19(9-7-18)26(30)31-2)28-25(29)24-21-13-14-32-15-23(21)33-22(24)12-5-17-3-10-20(27)11-4-17/h3-4,6-11,16H,13-15H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 463.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethynyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 156680477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).