5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide

C21H25BrN4O4S — CID 70888460

IUPAC5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
SMILESCNC(=O)CN(C)C(=O)c1ccc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)cc1C
InChIInChI=1S/C21H25BrN4O4S/c1-12-8-14(4-5-15(12)21(30)25(3)11-18(27)23-2)26-10-13(9-19(26)28)24-20(29)16-6-7-17(22)31-16/h4-5,7-8,13,16H,6,9-11H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyMEVSDCADJNUUED-UHFFFAOYSA-N
MW509.43 g/mol
LogP1.78
Rot. Bonds6

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

5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 70888460) has the molecular formula C21H25BrN4O4S and a molecular weight of 509.43 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
PubChem CID70888460
Molecular FormulaC21H25BrN4O4S
Molecular Weight509.43 g/mol
Exact Mass508.08
IUPAC Name5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
SMILESCNC(=O)CN(C)C(=O)c1ccc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)cc1C
InChIInChI=1S/C21H25BrN4O4S/c1-12-8-14(4-5-15(12)21(30)25(3)11-18(27)23-2)26-10-13(9-19(26)28)24-20(29)16-6-7-17(22)31-16/h4-5,7-8,13,16H,6,9-11H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyMEVSDCADJNUUED-UHFFFAOYSA-N
XLogP1.78
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-[4-[cyclopropyl(methyl)carbamoyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
CID 70888459
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-chloro-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7547596
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 7255110
N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]naphthalene-2-carboxamide
CID 7547797
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide
CID 7547881
2-(dimethylamino)ethyl N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 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) is 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide is CNC(=O)CN(C)C(=O)c1ccc(N2CC(NC(=O)C3CC=C(Br)S3)CC2=O)cc1C.
What is the InChIKey of 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is MEVSDCADJNUUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4S/c1-12-8-14(4-5-15(12)21(30)25(3)11-18(27)23-2)26-10-13(9-19(26)28)24-20(29)16-6-7-17(22)31-16/h4-5,7-8,13,16H,6,9-11H2,1-3H3,(H,23,27)(H,24,29).
What are the key properties of 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide?
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 509.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 70888460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).