2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid

C21H19NO3S — CID 71194677

IUPAC2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid
SMILESCc1ccc(C(=O)c2ccn(Cc3cccc(SCC(=O)O)c3)c2)cc1
InChIInChI=1S/C21H19NO3S/c1-15-5-7-17(8-6-15)21(25)18-9-10-22(13-18)12-16-3-2-4-19(11-16)26-14-20(23)24/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeySKBGHEWQSHQMJD-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.25
Rot. Bonds7

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

2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid (PubChem CID 71194677) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid
PubChem CID71194677
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid
SMILESCc1ccc(C(=O)c2ccn(Cc3cccc(SCC(=O)O)c3)c2)cc1
InChIInChI=1S/C21H19NO3S/c1-15-5-7-17(8-6-15)21(25)18-9-10-22(13-18)12-16-3-2-4-19(11-16)26-14-20(23)24/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeySKBGHEWQSHQMJD-UHFFFAOYSA-N
XLogP4.25
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
CID 71194675
2-[4-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]sulfanylacetic acid
CID 58863685
(1-benzylpyrrol-3-yl)-phenylmethanone
CID 134907398
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
sodium 3-[3-[(E)-3-[3-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]propanoate
CID 58863653
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(3-methylphenyl)-[4-[(4-methylphenyl)methyl]phenyl]methanone
CID 54157138
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
sodium [1-[(E)-3-[3-(2-methyl-1-oxidooxypropan-2-yl)sulfanylphenyl]prop-2-enyl]pyrrol-3-yl]-(4-methylphenyl)methanone
CID 58863760
4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363447

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid (CID 71194677) is 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid is Cc1ccc(C(=O)c2ccn(Cc3cccc(SCC(=O)O)c3)c2)cc1.
What is the InChIKey of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid?
The InChIKey is SKBGHEWQSHQMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-15-5-7-17(8-6-15)21(25)18-9-10-22(13-18)12-16-3-2-4-19(11-16)26-14-20(23)24/h2-11,13H,12,14H2,1H3,(H,23,24).
What are the key properties of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid?
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid has a molecular weight of 365.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 71194677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).