3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid

C21H18BrNO3S — CID 53250242

IUPAC3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-c1c(-c2ccc(Br)cc2)csc1CCC(=O)O
InChIInChI=1S/C21H18BrNO3S/c1-12-10-14(21(23)26)4-7-16(12)20-17(13-2-5-15(22)6-3-13)11-27-18(20)8-9-19(24)25/h2-7,10-11H,8-9H2,1H3,(H2,23,26)(H,24,25)
InChIKeyBOWOCZSKULZNSI-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.27
Rot. Bonds6

About 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid

3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid (PubChem CID 53250242) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid
PubChem CID53250242
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Name3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-c1c(-c2ccc(Br)cc2)csc1CCC(=O)O
InChIInChI=1S/C21H18BrNO3S/c1-12-10-14(21(23)26)4-7-16(12)20-17(13-2-5-15(22)6-3-13)11-27-18(20)8-9-19(24)25/h2-7,10-11H,8-9H2,1H3,(H2,23,26)(H,24,25)
InChIKeyBOWOCZSKULZNSI-UHFFFAOYSA-N
XLogP5.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174244
4-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid
CID 46179377
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
3-[4-(4-chloro-2-methoxyphenyl)-3-(4-hydroxyphenyl)thiophen-2-yl]propanoic acid
CID 53252468
3-[5-(5-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174363
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
3-bromo-4-(4-fluoro-2-methylphenyl)benzamide
CID 165449462
4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699
4-[3-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbenzamide
CID 170764185
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid (CID 53250242) is 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-c1c(-c2ccc(Br)cc2)csc1CCC(=O)O.
What is the InChIKey of 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid?
The InChIKey is BOWOCZSKULZNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c1-12-10-14(21(23)26)4-7-16(12)20-17(13-2-5-15(22)6-3-13)11-27-18(20)8-9-19(24)25/h2-7,10-11H,8-9H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid?
3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid has a molecular weight of 444.35 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)-3-(4-carbamoyl-2-methylphenyl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 53250242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).