3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid

C19H17BrN2O3S — CID 46174244

IUPAC3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(Br)cs1
InChIInChI=1S/C19H17BrN2O3S/c1-11-8-12(19(21)25)2-5-15(11)22-14(4-7-18(23)24)3-6-16(22)17-9-13(20)10-26-17/h2-3,5-6,8-10H,4,7H2,1H3,(H2,21,25)(H,23,24)
InChIKeyUHHAVROFHYDSEL-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.39
Rot. Bonds6

About 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid

3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46174244) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46174244
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(Br)cs1
InChIInChI=1S/C19H17BrN2O3S/c1-11-8-12(19(21)25)2-5-15(11)22-14(4-7-18(23)24)3-6-16(22)17-9-13(20)10-26-17/h2-3,5-6,8-10H,4,7H2,1H3,(H2,21,25)(H,23,24)
InChIKeyUHHAVROFHYDSEL-UHFFFAOYSA-N
XLogP4.39
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

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-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
CID 46174486
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
CID 58305752
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
CID 57400343
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46181891
4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 90841102
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650608
ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate
CID 67175141
3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 58305694

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid (CID 46174244) is 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cc(Br)cs1.
What is the InChIKey of 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is UHHAVROFHYDSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-11-8-12(19(21)25)2-5-15(11)22-14(4-7-18(23)24)3-6-16(22)17-9-13(20)10-26-17/h2-3,5-6,8-10H,4,7H2,1H3,(H2,21,25)(H,23,24).
What are the key properties of 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 433.33 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46174244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).