2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid

C19H21NO5S — CID 119179402

IUPAC2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOc1cc(C)c(NC(=O)c2ccccc2SC(C)C(=O)O)cc1OC
InChIInChI=1S/C19H21NO5S/c1-11-9-15(24-3)16(25-4)10-14(11)20-18(21)13-7-5-6-8-17(13)26-12(2)19(22)23/h5-10,12H,1-4H3,(H,20,21)(H,22,23)
InChIKeyLAUAZNIQZSLABI-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119179402) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119179402
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOc1cc(C)c(NC(=O)c2ccccc2SC(C)C(=O)O)cc1OC
InChIInChI=1S/C19H21NO5S/c1-11-9-15(24-3)16(25-4)10-14(11)20-18(21)13-7-5-6-8-17(13)26-12(2)19(22)23/h5-10,12H,1-4H3,(H,20,21)(H,22,23)
InChIKeyLAUAZNIQZSLABI-UHFFFAOYSA-N
XLogP3.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(difluoromethylsulfanyl)-N-(2-methoxyphenyl)benzamide
CID 17424318
N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 7612295
2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180729
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392
methyl 4-methyl-3-[(2-propan-2-ylsulfanylbenzoyl)amino]benzoate
CID 9173341
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55882632
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
2-(4,5-dimethoxy-2-methylanilino)propanoic acid
CID 66173318
2-[[2-(2-carboxyphenyl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 17341130
N-(4-amino-5-methoxy-2-methylphenyl)-2-chlorobenzamide
CID 70635725
N-(2,5-dimethoxyphenyl)-2-methylsulfanylbenzamide
CID 966884
N-(4,5-dimethoxy-2-methylphenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 7923987

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid (CID 119179402) is 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid is COc1cc(C)c(NC(=O)c2ccccc2SC(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is LAUAZNIQZSLABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-11-9-15(24-3)16(25-4)10-14(11)20-18(21)13-7-5-6-8-17(13)26-12(2)19(22)23/h5-10,12H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119179402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).