N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C19H21BrN2O2S — CID 56777831

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)N(C)Cc3ccc(Br)s3)CC2=O)c1C
InChIInChI=1S/C19H21BrN2O2S/c1-12-5-4-6-16(13(12)2)22-10-14(9-18(22)23)19(24)21(3)11-15-7-8-17(20)25-15/h4-8,14H,9-11H2,1-3H3
InChIKeySCVFRZJSKIPEQR-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.14
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 56777831) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID56777831
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)N(C)Cc3ccc(Br)s3)CC2=O)c1C
InChIInChI=1S/C19H21BrN2O2S/c1-12-5-4-6-16(13(12)2)22-10-14(9-18(22)23)19(24)21(3)11-15-7-8-17(20)25-15/h4-8,14H,9-11H2,1-3H3
InChIKeySCVFRZJSKIPEQR-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51970288
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119209621
1-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46581652
N-(2-amino-2-oxoethyl)-1-(2,3-dimethylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 112794097
N-[(5-bromothiophen-2-yl)methyl]-N-methylazetidine-3-carboxamide
CID 115158927
(3S)-N,N-diethyl-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350860
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
(3R)-N-cyclopentyl-1-(2,3-dimethylphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 51966524
1-(2-bromophenyl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952625
N-[(2-bromophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55360083
1-(2,3-dimethylphenyl)-5-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55389303

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 56777831) is N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)N(C)Cc3ccc(Br)s3)CC2=O)c1C.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SCVFRZJSKIPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-12-5-4-6-16(13(12)2)22-10-14(9-18(22)23)19(24)21(3)11-15-7-8-17(20)25-15/h4-8,14H,9-11H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 421.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dimethylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56777831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).