4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide

C29H28N2O3S — CID 159549908

IUPAC4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)CCc2ccc(C(=O)NCCS)cc2)cc1
InChIInChI=1S/C29H28N2O3S/c1-34-24-14-12-21(13-15-24)25-19-26(22-5-3-2-4-6-22)31-28(25)27(32)16-9-20-7-10-23(11-8-20)29(33)30-17-18-35/h2-8,10-15,19,31,35H,9,16-18H2,1H3,(H,30,33)
InChIKeyMFGGUFPCPMREQU-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.83
Rot. Bonds10

About 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide

4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide (PubChem CID 159549908) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide
PubChem CID159549908
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)CCc2ccc(C(=O)NCCS)cc2)cc1
InChIInChI=1S/C29H28N2O3S/c1-34-24-14-12-21(13-15-24)25-19-26(22-5-3-2-4-6-22)31-28(25)27(32)16-9-20-7-10-23(11-8-20)29(33)30-17-18-35/h2-8,10-15,19,31,35H,9,16-18H2,1H3,(H,30,33)
InChIKeyMFGGUFPCPMREQU-UHFFFAOYSA-N
XLogP5.83
TPSA71.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 51038885
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
CID 159271775
4-[3-[3,5-bis(4-fluorophenyl)-1H-pyrrol-2-yl]-3-oxopropyl]-N-hydroxybenzamide
CID 148621746
[3,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 22648579
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 174667164
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 46091792
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-(3-phenylpropyl)benzamide
CID 46091667
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 35576363
1-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylphenyl)urea
CID 108867012
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide (CID 159549908) is 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide is COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)CCc2ccc(C(=O)NCCS)cc2)cc1.
What is the InChIKey of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide?
The InChIKey is MFGGUFPCPMREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-34-24-14-12-21(13-15-24)25-19-26(22-5-3-2-4-6-22)31-28(25)27(32)16-9-20-7-10-23(11-8-20)29(33)30-17-18-35/h2-8,10-15,19,31,35H,9,16-18H2,1H3,(H,30,33).
What are the key properties of 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide?
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide has a molecular weight of 484.62 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 159549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).