N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide

C25H31N3O2S — CID 45213955

IUPACN-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
SMILESCCc1c(C(=O)NCc2cc3ccccc3s2)c(=O)cc(C)n1CC1CCCN1CC
InChIInChI=1S/C25H31N3O2S/c1-4-21-24(25(30)26-15-20-14-18-9-6-7-11-23(18)31-20)22(29)13-17(3)28(21)16-19-10-8-12-27(19)5-2/h6-7,9,11,13-14,19H,4-5,8,10,12,15-16H2,1-3H3,(H,26,30)
InChIKeyDJCXLBFQZLABSU-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.35
Rot. Bonds7

About N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide

N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide (PubChem CID 45213955) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
PubChem CID45213955
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
SMILESCCc1c(C(=O)NCc2cc3ccccc3s2)c(=O)cc(C)n1CC1CCCN1CC
InChIInChI=1S/C25H31N3O2S/c1-4-21-24(25(30)26-15-20-14-18-9-6-7-11-23(18)31-20)22(29)13-17(3)28(21)16-19-10-8-12-27(19)5-2/h6-7,9,11,13-14,19H,4-5,8,10,12,15-16H2,1-3H3,(H,26,30)
InChIKeyDJCXLBFQZLABSU-UHFFFAOYSA-N
XLogP4.35
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methylpyridin-4-one
CID 45237079
2-(cyclopentylmethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,6-dimethyl-4-oxopyridine-3-carboxamide
CID 56854343
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 42436493
(3R)-N-(1-benzothiophen-2-ylmethyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 125129924
1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16785578
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 19008809
1-(1-benzothiophen-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanamine
CID 114909627
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4,6-dimethyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 124859382
tert-butyl (2R)-2-[(1-benzothiophen-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 90830780
(2S)-N-(1-benzothiophen-2-ylmethyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 118795564
(3R)-N-(1-benzothiophen-2-ylmethyl)-1-methylsulfonylpiperidin-3-amine
CID 97224296
N-(1-benzothiophen-2-ylmethyl)-2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 22467406

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide (CID 45213955) is N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide is CCc1c(C(=O)NCc2cc3ccccc3s2)c(=O)cc(C)n1CC1CCCN1CC.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide?
The InChIKey is DJCXLBFQZLABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-4-21-24(25(30)26-15-20-14-18-9-6-7-11-23(18)31-20)22(29)13-17(3)28(21)16-19-10-8-12-27(19)5-2/h6-7,9,11,13-14,19H,4-5,8,10,12,15-16H2,1-3H3,(H,26,30).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide?
N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 45213955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).