N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C20H19BrN4O3S3 — CID 133207768

IUPACN-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H19BrN4O3S3/c1-28-15-11-12(6-7-13(15)24-31(2,26)27)25-19(16-8-9-17(21)30-16)18(23-20(25)29)14-5-3-4-10-22-14/h3-11,18-19,24H,1-2H3,(H,23,29)
InChIKeyQJDKLDVUWGPPHE-UHFFFAOYSA-N
MW539.50 g/mol
LogP4.46
Rot. Bonds6

About N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 133207768) has the molecular formula C20H19BrN4O3S3 and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID133207768
Molecular FormulaC20H19BrN4O3S3
Molecular Weight539.50 g/mol
Exact Mass537.98
IUPAC NameN-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H19BrN4O3S3/c1-28-15-11-12(6-7-13(15)24-31(2,26)27)25-19(16-8-9-17(21)30-16)18(23-20(25)29)14-5-3-4-10-22-14/h3-11,18-19,24H,1-2H3,(H,23,29)
InChIKeyQJDKLDVUWGPPHE-UHFFFAOYSA-N
XLogP4.46
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4R,5R)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100559935
N-[4-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
CID 100559962
N-[5-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
CID 133243665
N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100645862
N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100633874
N-[4-[(4R,5R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100627863
N-[4-[(4S,5S)-5-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100626839
N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635334
N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100629849
N-[2-methoxy-4-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133207919
N-[4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100633520
N-[2-methoxy-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100626221

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 133207768) is N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2ccc(Br)s2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is QJDKLDVUWGPPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S3/c1-28-15-11-12(6-7-13(15)24-31(2,26)27)25-19(16-8-9-17(21)30-16)18(23-20(25)29)14-5-3-4-10-22-14/h3-11,18-19,24H,1-2H3,(H,23,29).
What are the key properties of N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?
N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 539.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 133207768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).