3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C23H26N2O2S — CID 110251023

IUPAC3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(OCCCN2CCC(c3c(C(N)=O)sc4ccccc34)C2)cc1
InChIInChI=1S/C23H26N2O2S/c1-16-7-9-18(10-8-16)27-14-4-12-25-13-11-17(15-25)21-19-5-2-3-6-20(19)28-22(21)23(24)26/h2-3,5-10,17H,4,11-15H2,1H3,(H2,24,26)
InChIKeyMDCYHMZVNHAUIM-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.57
Rot. Bonds7

About 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110251023) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID110251023
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(OCCCN2CCC(c3c(C(N)=O)sc4ccccc34)C2)cc1
InChIInChI=1S/C23H26N2O2S/c1-16-7-9-18(10-8-16)27-14-4-12-25-13-11-17(15-25)21-19-5-2-3-6-20(19)28-22(21)23(24)26/h2-3,5-10,17H,4,11-15H2,1H3,(H2,24,26)
InChIKeyMDCYHMZVNHAUIM-UHFFFAOYSA-N
XLogP4.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 95812788
3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812497
3-[(3S)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812498
3-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]propanamide
CID 95812694
3-[(3R)-1-[4-(4-methoxy-3-methylphenyl)butanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 124972537
3-[(3S)-1-(3,7-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812466
3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089093
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[(3S)-1-[2-(cyclohexylamino)-2-oxoethyl]pyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 95812719
3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089100
3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 95812672
N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
CID 23560169

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110251023) is 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is Cc1ccc(OCCCN2CCC(c3c(C(N)=O)sc4ccccc34)C2)cc1.
What is the InChIKey of 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is MDCYHMZVNHAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-16-7-9-18(10-8-16)27-14-4-12-25-13-11-17(15-25)21-19-5-2-3-6-20(19)28-22(21)23(24)26/h2-3,5-10,17H,4,11-15H2,1H3,(H2,24,26).
What are the key properties of 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).