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

C24H27NO3S — CID 138593756

IUPACcyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCC2)C1c1csc2ccccc12
InChIInChI=1S/C24H27NO3S/c1-14-21(16(3)26)23(19-13-29-20-11-7-6-10-18(19)20)22(15(2)25-14)24(27)28-12-17-8-4-5-9-17/h6-7,10-11,13,17,23,25H,4-5,8-9,12H2,1-3H3
InChIKeyROAUOSFWRXTQBB-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.46
Rot. Bonds5

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

cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593756) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593756
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Namecyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCC2)C1c1csc2ccccc12
InChIInChI=1S/C24H27NO3S/c1-14-21(16(3)26)23(19-13-29-20-11-7-6-10-18(19)20)22(15(2)25-14)24(27)28-12-17-8-4-5-9-17/h6-7,10-11,13,17,23,25H,4-5,8-9,12H2,1-3H3
InChIKeyROAUOSFWRXTQBB-UHFFFAOYSA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593756) is cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCC2)C1c1csc2ccccc12.
What is the InChIKey of cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ROAUOSFWRXTQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-14-21(16(3)26)23(19-13-29-20-11-7-6-10-18(19)20)22(15(2)25-14)24(27)28-12-17-8-4-5-9-17/h6-7,10-11,13,17,23,25H,4-5,8-9,12H2,1-3H3.
What are the key properties of cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).