oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C24H26FNO4S — CID 138593787

IUPACoxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCOCC2)C1c1csc2ccc(F)cc12
InChIInChI=1S/C24H26FNO4S/c1-13-21(15(3)27)23(19-12-31-20-5-4-17(25)10-18(19)20)22(14(2)26-13)24(28)30-11-16-6-8-29-9-7-16/h4-5,10,12,16,23,26H,6-9,11H2,1-3H3
InChIKeyYHFPMYQTQOYPFS-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.83
Rot. Bonds5

About oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593787) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593787
Molecular FormulaC24H26FNO4S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Nameoxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCOCC2)C1c1csc2ccc(F)cc12
InChIInChI=1S/C24H26FNO4S/c1-13-21(15(3)27)23(19-12-31-20-5-4-17(25)10-18(19)20)22(14(2)26-13)24(28)30-11-16-6-8-29-9-7-16/h4-5,10,12,16,23,26H,6-9,11H2,1-3H3
InChIKeyYHFPMYQTQOYPFS-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593787) is oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCOCC2)C1c1csc2ccc(F)cc12.
What is the InChIKey of oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YHFPMYQTQOYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S/c1-13-21(15(3)27)23(19-12-31-20-5-4-17(25)10-18(19)20)22(14(2)26-13)24(28)30-11-16-6-8-29-9-7-16/h4-5,10,12,16,23,26H,6-9,11H2,1-3H3.
What are the key properties of oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).