3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C25H28N2O3S — CID 124972537

IUPAC3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CCCC(=O)N2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1C
InChIInChI=1S/C25H28N2O3S/c1-16-14-17(10-11-20(16)30-2)6-5-9-22(28)27-13-12-18(15-27)23-19-7-3-4-8-21(19)31-24(23)25(26)29/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1-2H3,(H2,26,29)/t18-/m0/s1
InChIKeyKDTCZECZLWUHGK-SFHVURJKSA-N
MW436.58 g/mol
LogP4.66
Rot. Bonds7

About 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 124972537) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID124972537
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CCCC(=O)N2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1C
InChIInChI=1S/C25H28N2O3S/c1-16-14-17(10-11-20(16)30-2)6-5-9-22(28)27-13-12-18(15-27)23-19-7-3-4-8-21(19)31-24(23)25(26)29/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1-2H3,(H2,26,29)/t18-/m0/s1
InChIKeyKDTCZECZLWUHGK-SFHVURJKSA-N
XLogP4.66
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251170
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812466
3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089100
1-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95812486
3-(3,4-dimethoxyphenyl)-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 113087764
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
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 22054664
N-(2-hydroxyethyl)-3-[1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251064
3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089093

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 124972537) is 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1ccc(CCCC(=O)N2CC[C@H](c3c(C(N)=O)sc4ccccc34)C2)cc1C.
What is the InChIKey of 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is KDTCZECZLWUHGK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16-14-17(10-11-20(16)30-2)6-5-9-22(28)27-13-12-18(15-27)23-19-7-3-4-8-21(19)31-24(23)25(26)29/h3-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1-2H3,(H2,26,29)/t18-/m0/s1.
What are the key properties of 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124972537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).