N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C23H26N4O3S — CID 110259917

IUPACN-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)c1cnc(C)cn1
InChIInChI=1S/C23H26N4O3S/c1-15-13-26-19(14-25-15)23(29)27-10-5-6-16(27)12-18-17-7-3-4-8-20(17)31-21(18)22(28)24-9-11-30-2/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H,24,28)
InChIKeyCUPHBCLMHUZUDJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.22
Rot. Bonds7

About N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110259917) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID110259917
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)c1cnc(C)cn1
InChIInChI=1S/C23H26N4O3S/c1-15-13-26-19(14-25-15)23(29)27-10-5-6-16(27)12-18-17-7-3-4-8-20(17)31-21(18)22(28)24-9-11-30-2/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H,24,28)
InChIKeyCUPHBCLMHUZUDJ-UHFFFAOYSA-N
XLogP3.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259928
3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830461
3-[[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830393
3-[[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830392
N-(2-methoxyethyl)-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259945
(2-benzylpyrrolidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42940211
(5-methylpyrazin-2-yl)-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95156928
(5-methylpyrazin-2-yl)-[2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 49049637
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110085503
N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830381
3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 95830797

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 110259917) is N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)c1cnc(C)cn1.
What is the InChIKey of N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CUPHBCLMHUZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-13-26-19(14-25-15)23(29)27-10-5-6-16(27)12-18-17-7-3-4-8-20(17)31-21(18)22(28)24-9-11-30-2/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H,24,28).
What are the key properties of N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110259917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).