3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C25H28N2O2S — CID 110089087

IUPAC3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1sc2ccccc2c1C1CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C25H28N2O2S/c1-17(2)26-25(29)24-23(20-10-6-7-11-21(20)30-24)19-14-15-27(16-19)22(28)13-12-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,29)
InChIKeyRXQNBWPPEDWLCZ-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.99
Rot. Bonds6

About 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 110089087) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID110089087
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1sc2ccccc2c1C1CCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C25H28N2O2S/c1-17(2)26-25(29)24-23(20-10-6-7-11-21(20)30-24)19-14-15-27(16-19)22(28)13-12-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,29)
InChIKeyRXQNBWPPEDWLCZ-UHFFFAOYSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
1-[(3S)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95812486
N,N-dimethyl-3-[1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251107
3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 66509293
3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 95812672
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
3-[1-(5-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089095
3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812712
3-[(3R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 125011374
N-methyl-3-[4-[(3-phenylpropanoylamino)methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 98126279
N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812520

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 110089087) is 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1sc2ccccc2c1C1CCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is RXQNBWPPEDWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-17(2)26-25(29)24-23(20-10-6-7-11-21(20)30-24)19-14-15-27(16-19)22(28)13-12-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,29).
What are the key properties of 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).