methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate

C21H22N2O3S — CID 5172537

IUPACmethyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
SMILESCOC(=O)CCc1c(-c2cccs2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-14-19(21(22)25)20(17-9-6-12-27-17)16(10-11-18(24)26-2)23(14)13-15-7-4-3-5-8-15/h3-9,12H,10-11,13H2,1-2H3,(H2,22,25)
InChIKeyZLMLXTUDTMQJCP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate

methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate (PubChem CID 5172537) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
PubChem CID5172537
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
SMILESCOC(=O)CCc1c(-c2cccs2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-14-19(21(22)25)20(17-9-6-12-27-17)16(10-11-18(24)26-2)23(14)13-15-7-4-3-5-8-15/h3-9,12H,10-11,13H2,1-2H3,(H2,22,25)
InChIKeyZLMLXTUDTMQJCP-UHFFFAOYSA-N
XLogP3.78
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
CID 3766953
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
CID 3803967
5-butyl-1-[(3,4-difluorophenyl)methyl]-2-methyl-4-thiophen-2-ylpyrrole-3-carboxamide
CID 3459662
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate
CID 3529670
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3591611
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
2-methyl-1-(3-methylbutyl)-5-propyl-4-thiophen-2-ylpyrrole-3-carboxamide
CID 3769669
methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate
CID 3574299
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate?
The IUPAC name of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate (CID 5172537) is methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate is COC(=O)CCc1c(-c2cccs2)c(C(N)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate?
The InChIKey is ZLMLXTUDTMQJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-19(21(22)25)20(17-9-6-12-27-17)16(10-11-18(24)26-2)23(14)13-15-7-4-3-5-8-15/h3-9,12H,10-11,13H2,1-2H3,(H2,22,25).
What are the key properties of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate?
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate has a molecular weight of 382.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate is sourced from PubChem (CID 5172537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).