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

C29H27NO5S — CID 138593869

IUPACbenzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)c1cccc2c(C3C(C(C)=O)=C(C)NC(C4CC4)=C3C(=O)OCc3ccccc3)csc12
InChIInChI=1S/C29H27NO5S/c1-16-23(17(2)31)24(22-15-36-27-20(22)10-7-11-21(27)28(32)34-3)25(26(30-16)19-12-13-19)29(33)35-14-18-8-5-4-6-9-18/h4-11,15,19,24,30H,12-14H2,1-3H3
InChIKeyFKZHRWBWPXWFOG-UHFFFAOYSA-N
MW501.60 g/mol
LogP5.65
Rot. Bonds7

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

benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593869) has the molecular formula C29H27NO5S and a molecular weight of 501.60 g/mol. Its IUPAC name is benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593869
Molecular FormulaC29H27NO5S
Molecular Weight501.60 g/mol
Exact Mass501.16
IUPAC Namebenzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)c1cccc2c(C3C(C(C)=O)=C(C)NC(C4CC4)=C3C(=O)OCc3ccccc3)csc12
InChIInChI=1S/C29H27NO5S/c1-16-23(17(2)31)24(22-15-36-27-20(22)10-7-11-21(27)28(32)34-3)25(26(30-16)19-12-13-19)29(33)35-14-18-8-5-4-6-9-18/h4-11,15,19,24,30H,12-14H2,1-3H3
InChIKeyFKZHRWBWPXWFOG-UHFFFAOYSA-N
XLogP5.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
Cyclopropylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593810
Methyl 5-acetyl-2-cyclopropyl-4-(5-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593817
3-O-[(4-fluorophenyl)methyl] 5-O-methyl 2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-cyclopropyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 138593898
Methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593962
Methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
CID 138594029
(3-Fluorophenyl)methyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 142577920
2-Methoxyethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3149807
Ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3934405

Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 138593869) is benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COC(=O)c1cccc2c(C3C(C(C)=O)=C(C)NC(C4CC4)=C3C(=O)OCc3ccccc3)csc12.
What is the InChIKey of benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FKZHRWBWPXWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5S/c1-16-23(17(2)31)24(22-15-36-27-20(22)10-7-11-21(27)28(32)34-3)25(26(30-16)19-12-13-19)29(33)35-14-18-8-5-4-6-9-18/h4-11,15,19,24,30H,12-14H2,1-3H3.
What are the key properties of benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).