N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide

C23H20ClFN4O2S — CID 158048385

IUPACN-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C23H20ClFN4O2S/c24-16-4-6-20(27-13-16)28-23(31)21-14(7-10-32-21)12-19(30)17-5-3-15(11-18(17)25)22(26)29-8-1-2-9-29/h3-7,10-11,13,26H,1-2,8-9,12H2,(H,27,28,31)/b26-22-
InChIKeyZIEDGTMWAOKNGX-ROMGYVFFSA-N
MW470.96 g/mol
LogP5.03
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 158048385) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID158048385
Molecular FormulaC23H20ClFN4O2S
Molecular Weight470.96 g/mol
Exact Mass470.10
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C23H20ClFN4O2S/c24-16-4-6-20(27-13-16)28-23(31)21-14(7-10-32-21)12-19(30)17-5-3-15(11-18(17)25)22(26)29-8-1-2-9-29/h3-7,10-11,13,26H,1-2,8-9,12H2,(H,27,28,31)/b26-22-
InChIKeyZIEDGTMWAOKNGX-ROMGYVFFSA-N
XLogP5.03
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-5-propylthiophene-3-carboxamide
CID 1246828
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
3-chloro-4-fluoro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
CID 1244206
N-(5-chloropyridin-2-yl)-3-(4-(N,N-dimethylcarbamimidoyl)benzamido)thiophene-2-carboxamide
CID 18728144
2-[6-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]-N,N-dimethylbenzamide
CID 44446390
4-(5-chlorothiophen-2-yl)-N-(5-methylpyridin-2-yl)-4-oxobutanamide
CID 25162447
N-(5-chloro-3-fluoro-2-pyridinyl)-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide
CID 68062366
US10617676, Example 464
CID 134493909
US20230322767, Example 122
CID 162686979
N-(5-Chloropyridin-2-YL)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 4592543
N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549334
2-(3-oxo-3-phenyl-1-thiophen-2-ylpropyl)-N,N'-dipyridin-2-ylpropanediamide
CID 127029637

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide (CID 158048385) is N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZIEDGTMWAOKNGX-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c24-16-4-6-20(27-13-16)28-23(31)21-14(7-10-32-21)12-19(30)17-5-3-15(11-18(17)25)22(26)29-8-1-2-9-29/h3-7,10-11,13,26H,1-2,8-9,12H2,(H,27,28,31)/b26-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 158048385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).