methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H24N2O4S — CID 86962176

IUPACmethyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(CS(=O)Cc3ccccc3)c2)c1C
InChIInChI=1S/C23H24N2O4S/c1-15-20(23(27)29-3)16(2)24-21(15)22(26)25-19-11-7-10-18(12-19)14-30(28)13-17-8-5-4-6-9-17/h4-12,24H,13-14H2,1-3H3,(H,25,26)
InChIKeyZJIDEGFJXCSORI-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.12
Rot. Bonds7

About methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 86962176) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID86962176
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namemethyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(CS(=O)Cc3ccccc3)c2)c1C
InChIInChI=1S/C23H24N2O4S/c1-15-20(23(27)29-3)16(2)24-21(15)22(26)25-19-11-7-10-18(12-19)14-30(28)13-17-8-5-4-6-9-17/h4-12,24H,13-14H2,1-3H3,(H,25,26)
InChIKeyZJIDEGFJXCSORI-UHFFFAOYSA-N
XLogP4.12
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46602095
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 48585206
methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 36545122
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
methyl 5-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36553426

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 86962176) is methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(CS(=O)Cc3ccccc3)c2)c1C.
What is the InChIKey of methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZJIDEGFJXCSORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-20(23(27)29-3)16(2)24-21(15)22(26)25-19-11-7-10-18(12-19)14-30(28)13-17-8-5-4-6-9-17/h4-12,24H,13-14H2,1-3H3,(H,25,26).
What are the key properties of methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86962176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).