N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C24H26N2O4S — CID 110251064

IUPACN-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1c(C)cccc1C(=O)N1CCC(c2c(C(=O)NCCO)sc3ccccc23)C1
InChIInChI=1S/C24H26N2O4S/c1-15-6-5-8-18(21(15)30-2)24(29)26-12-10-16(14-26)20-17-7-3-4-9-19(17)31-22(20)23(28)25-11-13-27/h3-9,16,27H,10-14H2,1-2H3,(H,25,28)
InChIKeyOLAOINAHYMDUSI-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.57
Rot. Bonds6

About N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110251064) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID110251064
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1c(C)cccc1C(=O)N1CCC(c2c(C(=O)NCCO)sc3ccccc23)C1
InChIInChI=1S/C24H26N2O4S/c1-15-6-5-8-18(21(15)30-2)24(29)26-12-10-16(14-26)20-17-7-3-4-9-19(17)31-22(20)23(28)25-11-13-27/h3-9,16,27H,10-14H2,1-2H3,(H,25,28)
InChIKeyOLAOINAHYMDUSI-UHFFFAOYSA-N
XLogP3.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-2-[(3R)-1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92638858
N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812472
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
N-(2-hydroxyethyl)-3-[4-(3-methoxybenzoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251221
3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812712
N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812587
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 92619041
N-(2-hydroxyethyl)-3-[1-(3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248322
N-methyl-3-[1-(1-methylindole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110255948
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-(1-benzoylpyrrolidin-3-yl)-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248233
3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95812890

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110251064) is N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1c(C)cccc1C(=O)N1CCC(c2c(C(=O)NCCO)sc3ccccc23)C1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is OLAOINAHYMDUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-15-6-5-8-18(21(15)30-2)24(29)26-12-10-16(14-26)20-17-7-3-4-9-19(17)31-22(20)23(28)25-11-13-27/h3-9,16,27H,10-14H2,1-2H3,(H,25,28).
What are the key properties of N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).