2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid

C20H23NO4S — CID 119183031

IUPAC2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid
SMILESCCC(C)Sc1ccc(NC(=O)c2cccc(OCC(=O)O)c2)c(C)c1
InChIInChI=1S/C20H23NO4S/c1-4-14(3)26-17-8-9-18(13(2)10-17)21-20(24)15-6-5-7-16(11-15)25-12-19(22)23/h5-11,14H,4,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyQFSKWKYXVRSLNO-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.60
Rot. Bonds8

About 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid

2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid (PubChem CID 119183031) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid
PubChem CID119183031
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid
SMILESCCC(C)Sc1ccc(NC(=O)c2cccc(OCC(=O)O)c2)c(C)c1
InChIInChI=1S/C20H23NO4S/c1-4-14(3)26-17-8-9-18(13(2)10-17)21-20(24)15-6-5-7-16(11-15)25-12-19(22)23/h5-11,14H,4,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyQFSKWKYXVRSLNO-UHFFFAOYSA-N
XLogP4.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119758947
2-[3-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 119224806
3-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 23733721
N-(4-bromo-2-methylphenyl)-3-propoxybenzamide
CID 2293914
(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
CID 52510301
2-[3-methyl-4-[[2-(3-propan-2-ylphenoxy)acetyl]amino]phenoxy]acetic acid
CID 119231617
2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975677
2-[3-[[3-[(3,4-dimethoxybenzoyl)amino]-4-methylphenyl]carbamoyl]phenoxy]acetic acid
CID 22291006
2-[3-methyl-4-[2-(3-methylphenoxy)propanoylamino]phenoxy]acetic acid
CID 17342101
2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231587
2-[3-methyl-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid
CID 120524856
2-[3-[(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]phenoxy]acetic acid
CID 119186566

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid (CID 119183031) is 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid is CCC(C)Sc1ccc(NC(=O)c2cccc(OCC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid?
The InChIKey is QFSKWKYXVRSLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-4-14(3)26-17-8-9-18(13(2)10-17)21-20(24)15-6-5-7-16(11-15)25-12-19(22)23/h5-11,14H,4,12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid?
2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid has a molecular weight of 373.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 119183031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).