5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C21H22BrN3O3S — CID 69053527

IUPAC5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)ccc1N1CC=CCC1=O
InChIInChI=1S/C21H22BrN3O3S/c1-13-12-14(7-8-15(13)25-11-5-4-6-18(25)26)23-20(28)21(2,3)24-19(27)16-9-10-17(22)29-16/h4-5,7-10,12H,6,11H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyBIRHHHITEDVRNZ-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.26
Rot. Bonds5

About 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 69053527) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID69053527
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)ccc1N1CC=CCC1=O
InChIInChI=1S/C21H22BrN3O3S/c1-13-12-14(7-8-15(13)25-11-5-4-6-18(25)26)23-20(28)21(2,3)24-19(27)16-9-10-17(22)29-16/h4-5,7-10,12H,6,11H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyBIRHHHITEDVRNZ-UHFFFAOYSA-N
XLogP4.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[1-[4-(1,1-dioxo-1,2,5-thiadiazinan-2-yl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 69056999
5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 69058430
5-bromo-N-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 143135405
4-[[2-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoyl]amino]-2-methylbenzoic acid
CID 68637770
(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 90760184
N-[1-(4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 167062663
5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774405
1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea
CID 67100549
2-amino-2-methyl-N-[3-methyl-4-(2-sulfanylidenepiperidin-1-yl)phenyl]propanamide
CID 87846272
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 69478069
5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774368
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91271888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 69053527) is 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)ccc1N1CC=CCC1=O.
What is the InChIKey of 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is BIRHHHITEDVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-13-12-14(7-8-15(13)25-11-5-4-6-18(25)26)23-20(28)21(2,3)24-19(27)16-9-10-17(22)29-16/h4-5,7-10,12H,6,11H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).