N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C22H27N3O4S — CID 95812520

IUPACN-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)COCCN2CCCC2=O)C1
InChIInChI=1S/C22H27N3O4S/c1-23-22(28)21-20(16-5-2-3-6-17(16)30-21)15-8-10-25(13-15)19(27)14-29-12-11-24-9-4-7-18(24)26/h2-3,5-6,15H,4,7-14H2,1H3,(H,23,28)/t15-/m0/s1
InChIKeyKEESMWQITRBLMB-HNNXBMFYSA-N
MW429.54 g/mol
LogP2.22
Rot. Bonds7

About N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812520) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID95812520
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)COCCN2CCCC2=O)C1
InChIInChI=1S/C22H27N3O4S/c1-23-22(28)21-20(16-5-2-3-6-17(16)30-21)15-8-10-25(13-15)19(27)14-29-12-11-24-9-4-7-18(24)26/h2-3,5-6,15H,4,7-14H2,1H3,(H,23,28)/t15-/m0/s1
InChIKeyKEESMWQITRBLMB-HNNXBMFYSA-N
XLogP2.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
N-methyl-3-[1-(1-methylindole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110255948
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 124985834
3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
N,N-dimethyl-3-[1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251107
3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 95812719
N-methyl-3-[(2S)-4-(2-propan-2-yloxyacetyl)morpholin-2-yl]-1-benzothiophene-2-carboxamide
CID 92619469
3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812712
1-[2-[2-[4-(3-aminoquinolin-2-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]pyrrolidin-2-one
CID 46955386
3-[1-[(2-ethyl-1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110089954

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812520) is N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)COCCN2CCCC2=O)C1.
What is the InChIKey of N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is KEESMWQITRBLMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-23-22(28)21-20(16-5-2-3-6-17(16)30-21)15-8-10-25(13-15)19(27)14-29-12-11-24-9-4-7-18(24)26/h2-3,5-6,15H,4,7-14H2,1H3,(H,23,28)/t15-/m0/s1.
What are the key properties of N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).