benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C27H25NO5S — CID 138593778

IUPACbenzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)c1cccc2c(C3C(C(C)=O)=C(C)NC(C)=C3C(=O)OCc3ccccc3)csc12
InChIInChI=1S/C27H25NO5S/c1-15-22(17(3)29)24(21-14-34-25-19(21)11-8-12-20(25)26(30)32-4)23(16(2)28-15)27(31)33-13-18-9-6-5-7-10-18/h5-12,14,24,28H,13H2,1-4H3
InChIKeyTVFVNLLJPVBGIP-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.26
Rot. Bonds6

About benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593778) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593778
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Namebenzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)c1cccc2c(C3C(C(C)=O)=C(C)NC(C)=C3C(=O)OCc3ccccc3)csc12
InChIInChI=1S/C27H25NO5S/c1-15-22(17(3)29)24(21-14-34-25-19(21)11-8-12-20(25)26(30)32-4)23(16(2)28-15)27(31)33-13-18-9-6-5-7-10-18/h5-12,14,24,28H,13H2,1-4H3
InChIKeyTVFVNLLJPVBGIP-UHFFFAOYSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

Dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
4-Benzo[b]thien-3-yl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, diethyl ester
CID 13826845
Methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593707
Methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
CID 138593708
(4-Fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593730
Methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 138593755
2,2,2-Trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593780
Oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593787
Benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593790
Benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 138593803
3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 138593808
Cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593810

Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593778) is benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)c1cccc2c(C3C(C(C)=O)=C(C)NC(C)=C3C(=O)OCc3ccccc3)csc12.
What is the InChIKey of benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is TVFVNLLJPVBGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-15-22(17(3)29)24(21-14-34-25-19(21)11-8-12-20(25)26(30)32-4)23(16(2)28-15)27(31)33-13-18-9-6-5-7-10-18/h5-12,14,24,28H,13H2,1-4H3.
What are the key properties of benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).