2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine

C26H28ClFN2O3S — CID 144811842

IUPAC2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
SMILESFc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C16H22FNO.C10H6ClNO2S/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;11-6-2-1-5-3-8(9(13)10(12)14)15-7(5)4-6/h5,8,12,14H,1-4,6-7,9-11H2;1-4H,(H2,12,14)
InChIKeyNDVYOCAFCFEHAV-UHFFFAOYSA-N
MW503.04 g/mol
LogP5.62
Rot. Bonds8

About 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine

2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine (PubChem CID 144811842) has the molecular formula C26H28ClFN2O3S and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine.

Molecular Properties

Compound Name2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
PubChem CID144811842
Molecular FormulaC26H28ClFN2O3S
Molecular Weight503.04 g/mol
Exact Mass502.15
IUPAC Name2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
SMILESFc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C16H22FNO.C10H6ClNO2S/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;11-6-2-1-5-3-8(9(13)10(12)14)15-7(5)4-6/h5,8,12,14H,1-4,6-7,9-11H2;1-4H,(H2,12,14)
InChIKeyNDVYOCAFCFEHAV-UHFFFAOYSA-N
XLogP5.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
CID 144811873
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
CID 144811493
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
CID 144811733
2-(6-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-N-methyl-2-oxoacetamide;(1R,2R)-1-(4-cyclopropyloxy-3-fluorophenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol;methane
CID 159784929
1-[3-[3-chloro-4-(oxan-4-yloxy)phenyl]propyl]pyrrolidine
CID 118058024
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(1-propan-2-ylindazol-6-yl)phenyl]acetamide
CID 144811505
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
CID 144811407
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
CID 144811839
(1S)-1-(4-cyclopropyloxy-3-fluorophenyl)-3-pyrrolidin-1-ylpropan-1-ol;methanamine
CID 144811393
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532
1-[3-(4-cyclopropyloxyphenyl)propyl]pyrrolidine;8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 145153997
3-fluoro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 143718334

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine?
The IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine (CID 144811842) is 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine.
What is the SMILES notation for 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine?
The canonical SMILES for 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine is Fc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine?
The InChIKey is NDVYOCAFCFEHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO.C10H6ClNO2S/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;11-6-2-1-5-3-8(9(13)10(12)14)15-7(5)4-6/h5,8,12,14H,1-4,6-7,9-11H2;1-4H,(H2,12,14).
What are the key properties of 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine?
2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine has a molecular weight of 503.04 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine is sourced from PubChem (CID 144811842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).