5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C22H26BrN3O3S2 — CID 68637474

IUPAC5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C22H26BrN3O3S2/c1-14-13-15(5-6-16(14)22(29)26-10-3-4-11-26)24-20(27)17(9-12-30-2)25-21(28)18-7-8-19(23)31-18/h5-8,13,17H,3-4,9-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOUDBGUGYWZGYHK-UHFFFAOYSA-N
MW524.51 g/mol
LogP4.55
Rot. Bonds8

About 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 68637474) has the molecular formula C22H26BrN3O3S2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID68637474
Molecular FormulaC22H26BrN3O3S2
Molecular Weight524.51 g/mol
Exact Mass523.06
IUPAC Name5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCSCCC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C22H26BrN3O3S2/c1-14-13-15(5-6-16(14)22(29)26-10-3-4-11-26)24-20(27)17(9-12-30-2)25-21(28)18-7-8-19(23)31-18/h5-8,13,17H,3-4,9-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOUDBGUGYWZGYHK-UHFFFAOYSA-N
XLogP4.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(2R)-3-(1H-imidazol-5-yl)-1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774375
N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 15997079
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
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4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
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(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 131926992
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide
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CID 68638400
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(6-piperidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 68637474) is 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CSCCC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(C(=O)N2CCCC2)c(C)c1.
What is the InChIKey of 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is OUDBGUGYWZGYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S2/c1-14-13-15(5-6-16(14)22(29)26-10-3-4-11-26)24-20(27)17(9-12-30-2)25-21(28)18-7-8-19(23)31-18/h5-8,13,17H,3-4,9-12H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 4.55, 8 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-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 68637474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).