5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide

C21H24BrN3O3S — CID 70888459

IUPAC5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)ccc1C(=O)N(C)C1CC1
InChIInChI=1S/C21H24BrN3O3S/c1-12-9-15(5-6-16(12)21(28)24(2)14-3-4-14)25-11-13(10-19(25)26)23-20(27)17-7-8-18(22)29-17/h5-6,8-9,13-14,17H,3-4,7,10-11H2,1-2H3,(H,23,27)
InChIKeyCPOZRZVKEWLRJC-UHFFFAOYSA-N
MW478.41 g/mol
LogP3.19
Rot. Bonds5

About 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide

5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 70888459) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
PubChem CID70888459
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)ccc1C(=O)N(C)C1CC1
InChIInChI=1S/C21H24BrN3O3S/c1-12-9-15(5-6-16(12)21(28)24(2)14-3-4-14)25-11-13(10-19(25)26)23-20(27)17-7-8-18(22)29-17/h5-6,8-9,13-14,17H,3-4,7,10-11H2,1-2H3,(H,23,27)
InChIKeyCPOZRZVKEWLRJC-UHFFFAOYSA-N
XLogP3.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
CID 70888460
5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
CID 70888449
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713461
3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)urea
CID 7215057
1-cyclohexyl-1-methyl-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 16801412
N-[1-[4-(4-hydroxypiperidine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-methylthiophene-2-carboxamide
CID 70894663
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 7547797
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 43970862
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-fluorobenzamide
CID 7547730
1-(4-bromophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543479
1-cyclohexyl-3-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7216073
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-9H-xanthene-9-carboxamide
CID 7547957

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide (CID 70888459) is 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide is Cc1cc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)ccc1C(=O)N(C)C1CC1.
What is the InChIKey of 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is CPOZRZVKEWLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-12-9-15(5-6-16(12)21(28)24(2)14-3-4-14)25-11-13(10-19(25)26)23-20(27)17-7-8-18(22)29-17/h5-6,8-9,13-14,17H,3-4,7,10-11H2,1-2H3,(H,23,27).
What are the key properties of 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 70888459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).