N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide

C20H16BrFN2O2S — CID 59225749

IUPACN-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C20H16BrFN2O2S/c1-12(25)19-15(16-3-2-4-17(21)23-16)11-27-20(19)24-18(26)10-7-13-5-8-14(22)9-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,26)
InChIKeySANGQAIKRIGCQU-UHFFFAOYSA-N
MW447.33 g/mol
LogP5.49
Rot. Bonds6

About N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide

N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide (PubChem CID 59225749) has the molecular formula C20H16BrFN2O2S and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
PubChem CID59225749
Molecular FormulaC20H16BrFN2O2S
Molecular Weight447.33 g/mol
Exact Mass446.01
IUPAC NameN-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide
SMILESCC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C20H16BrFN2O2S/c1-12(25)19-15(16-3-2-4-17(21)23-16)11-27-20(19)24-18(26)10-7-13-5-8-14(22)9-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,26)
InChIKeySANGQAIKRIGCQU-UHFFFAOYSA-N
XLogP5.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-({5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 1025062
4-(6-Bromo-2-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 46184848
3-(4-bromophenyl)-5-fluoro-5-pyridin-2-yl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304111
1-[3-Acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one
CID 58337877
4-(6-Bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 59225748
Tert-butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
CID 91093037
2-bromo-6-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 124199099
2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 129078661
Butyl 4-(6-bromo-2-pyridinyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylate
CID 143950066
6-(6-Bromo-2-pyridinyl)-3-(4-fluoro-2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
CID 167134178
2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3449725
N-(3,5-difluorophenyl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 34319564

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide (CID 59225749) is N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide is CC(=O)c1c(-c2cccc(Br)n2)csc1NC(=O)CCc1ccc(F)cc1.
What is the InChIKey of N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
The InChIKey is SANGQAIKRIGCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O2S/c1-12(25)19-15(16-3-2-4-17(21)23-16)11-27-20(19)24-18(26)10-7-13-5-8-14(22)9-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,26).
What are the key properties of N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide?
N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide has a molecular weight of 447.33 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 59225749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).