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

C22H22FNO3S — CID 138593810

IUPACcyclopropylmethyl 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)OCC2CC2)C1c1csc2ccc(F)cc12
InChIInChI=1S/C22H22FNO3S/c1-11-19(13(3)25)21(17-10-28-18-7-6-15(23)8-16(17)18)20(12(2)24-11)22(26)27-9-14-4-5-14/h6-8,10,14,21,24H,4-5,9H2,1-3H3
InChIKeyAUOSSHCCAUILKG-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.82
Rot. Bonds5

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

cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593810) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593810
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC Namecyclopropylmethyl 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)OCC2CC2)C1c1csc2ccc(F)cc12
InChIInChI=1S/C22H22FNO3S/c1-11-19(13(3)25)21(17-10-28-18-7-6-15(23)8-16(17)18)20(12(2)24-11)22(26)27-9-14-4-5-14/h6-8,10,14,21,24H,4-5,9H2,1-3H3
InChIKeyAUOSSHCCAUILKG-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593810) is cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclopropylmethyl 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)OCC2CC2)C1c1csc2ccc(F)cc12.
What is the InChIKey of cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is AUOSSHCCAUILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-11-19(13(3)25)21(17-10-28-18-7-6-15(23)8-16(17)18)20(12(2)24-11)22(26)27-9-14-4-5-14/h6-8,10,14,21,24H,4-5,9H2,1-3H3.
What are the key properties of cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).