2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid

C23H21NO3S — CID 58863685

IUPAC2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(SCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C23H21NO3S/c1-17-4-8-19(9-5-17)23(27)20-12-14-24(15-20)13-2-3-18-6-10-21(11-7-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b3-2+
InChIKeyKQLNUZUXLYPZDM-NSCUHMNNSA-N
MW391.49 g/mol
LogP4.92
Rot. Bonds8

About 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid

2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid (PubChem CID 58863685) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid
PubChem CID58863685
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(SCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C23H21NO3S/c1-17-4-8-19(9-5-17)23(27)20-12-14-24(15-20)13-2-3-18-6-10-21(11-7-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b3-2+
InChIKeyKQLNUZUXLYPZDM-NSCUHMNNSA-N
XLogP4.92
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(E)-3-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430851
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid
CID 71194677
sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone
CID 58863760
sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate
CID 58863653
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
1-[(E)-3-(4-methylphenyl)prop-2-enyl]imidazole
CID 56648448
2-[4-[[4-(carboxymethylsulfanyl)phenyl]disulfanyl]phenyl]sulfanylacetic acid
CID 54542120
1-(1-but-2-enylpyrrol-3-yl)ethanone
CID 79107245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid (CID 58863685) is 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid is Cc1ccc(C(=O)c2ccn(C/C=C/c3ccc(SCC(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid?
The InChIKey is KQLNUZUXLYPZDM-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-17-4-8-19(9-5-17)23(27)20-12-14-24(15-20)13-2-3-18-6-10-21(11-7-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b3-2+.
What are the key properties of 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid?
2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid has a molecular weight of 391.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 58863685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).