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

C25H22FNO3S — CID 138593790

IUPACbenzyl 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)OCc2ccccc2)C1c1csc2ccc(F)cc12
InChIInChI=1S/C25H22FNO3S/c1-14-22(16(3)28)24(20-13-31-21-10-9-18(26)11-19(20)21)23(15(2)27-14)25(29)30-12-17-7-5-4-6-8-17/h4-11,13,24,27H,12H2,1-3H3
InChIKeyBHHNFTJEPSGDSS-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.61
Rot. Bonds5

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

benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593790) has the molecular formula C25H22FNO3S and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593790
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Namebenzyl 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)OCc2ccccc2)C1c1csc2ccc(F)cc12
InChIInChI=1S/C25H22FNO3S/c1-14-22(16(3)28)24(20-13-31-21-10-9-18(26)11-19(20)21)23(15(2)27-14)25(29)30-12-17-7-5-4-6-8-17/h4-11,13,24,27H,12H2,1-3H3
InChIKeyBHHNFTJEPSGDSS-UHFFFAOYSA-N
XLogP5.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593790) is benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 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)OCc2ccccc2)C1c1csc2ccc(F)cc12.
What is the InChIKey of benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BHHNFTJEPSGDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-14-22(16(3)28)24(20-13-31-21-10-9-18(26)11-19(20)21)23(15(2)27-14)25(29)30-12-17-7-5-4-6-8-17/h4-11,13,24,27H,12H2,1-3H3.
What are the key properties of benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).