N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C22H24N4O3S — CID 95812472

IUPACN-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCNc1cc(C(=O)N2CC[C@@H](c3c(C(=O)NCCO)sc4ccccc34)C2)ccn1
InChIInChI=1S/C22H24N4O3S/c1-23-18-12-14(6-8-24-18)22(29)26-10-7-15(13-26)19-16-4-2-3-5-17(16)30-20(19)21(28)25-9-11-27/h2-6,8,12,15,27H,7,9-11,13H2,1H3,(H,23,24)(H,25,28)/t15-/m1/s1
InChIKeyIRWDXPJPZNDZCI-OAHLLOKOSA-N
MW424.53 g/mol
LogP2.69
Rot. Bonds6

About N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812472) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID95812472
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCNc1cc(C(=O)N2CC[C@@H](c3c(C(=O)NCCO)sc4ccccc34)C2)ccn1
InChIInChI=1S/C22H24N4O3S/c1-23-18-12-14(6-8-24-18)22(29)26-10-7-15(13-26)19-16-4-2-3-5-17(16)30-20(19)21(28)25-9-11-27/h2-6,8,12,15,27H,7,9-11,13H2,1H3,(H,23,24)(H,25,28)/t15-/m1/s1
InChIKeyIRWDXPJPZNDZCI-OAHLLOKOSA-N
XLogP2.69
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251064
N-(2-hydroxyethyl)-3-[1-(quinoline-6-carbonyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248314
N-(2-hydroxyethyl)-3-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812587
N-(2-hydroxyethyl)-3-[1-(3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248322
N-(2-methoxyethyl)-2-[(3R)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92637916
3-(1-benzoylpyrrolidin-3-yl)-N-(2-methoxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248233
N-(2-hydroxyethyl)-3-[4-(3-methoxybenzoyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 110251221
3-[1-(1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 127248196
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
[2-(methylamino)-4-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62181147
3-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251037
3-[(3R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812510

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812472) is N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CNc1cc(C(=O)N2CC[C@@H](c3c(C(=O)NCCO)sc4ccccc34)C2)ccn1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is IRWDXPJPZNDZCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-23-18-12-14(6-8-24-18)22(29)26-10-7-15(13-26)19-16-4-2-3-5-17(16)30-20(19)21(28)25-9-11-27/h2-6,8,12,15,27H,7,9-11,13H2,1H3,(H,23,24)(H,25,28)/t15-/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).