(4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C25H20FN3O3S — CID 138593730

IUPAC(4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)OCc2ccc(F)cc2)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C25H20FN3O3S/c1-13-20(14(2)30)21(19-12-33-23-16(10-27)4-3-5-18(19)23)22(24(28)29-13)25(31)32-11-15-6-8-17(26)9-7-15/h3-9,12,21,29H,11,28H2,1-2H3
InChIKeyDXEQWUOECUWXCS-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.38
Rot. Bonds5

About (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate

(4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593730) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593730
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name(4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(N)=C(C(=O)OCc2ccc(F)cc2)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C25H20FN3O3S/c1-13-20(14(2)30)21(19-12-33-23-16(10-27)4-3-5-18(19)23)22(24(28)29-13)25(31)32-11-15-6-8-17(26)9-7-15/h3-9,12,21,29H,11,28H2,1-2H3
InChIKeyDXEQWUOECUWXCS-UHFFFAOYSA-N
XLogP4.38
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 138593730) is (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(N)=C(C(=O)OCc2ccc(F)cc2)C1c1csc2c(C#N)cccc12.
What is the InChIKey of (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is DXEQWUOECUWXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-13-20(14(2)30)21(19-12-33-23-16(10-27)4-3-5-18(19)23)22(24(28)29-13)25(31)32-11-15-6-8-17(26)9-7-15/h3-9,12,21,29H,11,28H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
(4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).