3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide

C28H27N3O3S — CID 51038885

IUPAC3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)NCCS)cc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-34-23-13-11-20(12-14-23)24-17-25(21-5-3-2-4-6-21)31-26(24)28(33)30-18-19-7-9-22(10-8-19)27(32)29-15-16-35/h2-14,17,31,35H,15-16,18H2,1H3,(H,29,32)(H,30,33)
InChIKeyBUXPYIKGVMPYJG-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.95
Rot. Bonds9

About 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide

3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 51038885) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID51038885
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)NCCS)cc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-34-23-13-11-20(12-14-23)24-17-25(21-5-3-2-4-6-21)31-26(24)28(33)30-18-19-7-9-22(10-8-19)27(32)29-15-16-35/h2-14,17,31,35H,15-16,18H2,1H3,(H,29,32)(H,30,33)
InChIKeyBUXPYIKGVMPYJG-UHFFFAOYSA-N
XLogP4.95
TPSA83.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-(2-sulfanylethyl)benzamide
CID 159549908
3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 174667164
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 88850560
4-[3-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-3-oxopropyl]-N-pyrimidin-2-ylbenzamide
CID 159271775
[3,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-phenylmethanone
CID 22648579
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-[(4-methoxyphenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091627
methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate
CID 157267999
N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 123238390
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
4-methoxy-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]benzamide
CID 23988040

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 51038885) is 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide is COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)NCCS)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BUXPYIKGVMPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-34-23-13-11-20(12-14-23)24-17-25(21-5-3-2-4-6-21)31-26(24)28(33)30-18-19-7-9-22(10-8-19)27(32)29-15-16-35/h2-14,17,31,35H,15-16,18H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide?
3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-phenyl-N-[[4-(2-sulfanylethylcarbamoyl)phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51038885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).