2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C22H21BrN2O3S — CID 32615992

IUPAC2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Sc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C22H21BrN2O3S/c1-27-19-10-5-15(14-20(19)28-2)11-13-24-21(26)18-4-3-12-25-22(18)29-17-8-6-16(23)7-9-17/h3-10,12,14H,11,13H2,1-2H3,(H,24,26)
InChIKeyQGPMHBCPAMYFQC-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.99
Rot. Bonds8

About 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 32615992) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID32615992
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2Sc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C22H21BrN2O3S/c1-27-19-10-5-15(14-20(19)28-2)11-13-24-21(26)18-4-3-12-25-22(18)29-17-8-6-16(23)7-9-17/h3-10,12,14H,11,13H2,1-2H3,(H,24,26)
InChIKeyQGPMHBCPAMYFQC-UHFFFAOYSA-N
XLogP4.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-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

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 3519219
N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 24512592
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
CID 18160430
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 3579691
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 86968197
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
CID 4730559
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 32615992) is 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2Sc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is QGPMHBCPAMYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-27-19-10-5-15(14-20(19)28-2)11-13-24-21(26)18-4-3-12-25-22(18)29-17-8-6-16(23)7-9-17/h3-10,12,14H,11,13H2,1-2H3,(H,24,26).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 473.39 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 32615992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).