4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one

C25H21ClN2O2S — CID 90260256

IUPAC4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CCC(c2ccc(Cl)cc2)c2c1sc(N1CCOCC1)c2C#Cc1cccnc1
InChIInChI=1S/C25H21ClN2O2S/c26-19-6-4-18(5-7-19)20-9-10-22(29)24-23(20)21(8-3-17-2-1-11-27-16-17)25(31-24)28-12-14-30-15-13-28/h1-2,4-7,11,16,20H,9-10,12-15H2
InChIKeyPYYFEJHKZIPWDY-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.14
Rot. Bonds2

About 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one

4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 90260256) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID90260256
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CCC(c2ccc(Cl)cc2)c2c1sc(N1CCOCC1)c2C#Cc1cccnc1
InChIInChI=1S/C25H21ClN2O2S/c26-19-6-4-18(5-7-19)20-9-10-22(29)24-23(20)21(8-3-17-2-1-11-27-16-17)25(31-24)28-12-14-30-15-13-28/h1-2,4-7,11,16,20H,9-10,12-15H2
InChIKeyPYYFEJHKZIPWDY-UHFFFAOYSA-N
XLogP5.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.14
H-Bond Donors ≤ 50
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 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one (CID 90260256) is 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one is O=C1CCC(c2ccc(Cl)cc2)c2c1sc(N1CCOCC1)c2C#Cc1cccnc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is PYYFEJHKZIPWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c26-19-6-4-18(5-7-19)20-9-10-22(29)24-23(20)21(8-3-17-2-1-11-27-16-17)25(31-24)28-12-14-30-15-13-28/h1-2,4-7,11,16,20H,9-10,12-15H2.
What are the key properties of 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 448.98 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-morpholin-4-yl-3-(2-pyridin-3-ylethynyl)-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 90260256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).