5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid

C22H23Br2N3O4S2 — CID 67753976

IUPAC5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)c2ccc(Br)s2)cc1N1CCN(C)CC1.O=C(O)c1ccc(Br)s1
InChIInChI=1S/C17H20BrN3O2S.C5H3BrO2S/c1-20-7-9-21(10-8-20)13-11-12(3-4-14(13)23-2)19-17(22)15-5-6-16(18)24-15;6-4-2-1-3(9-4)5(7)8/h3-6,11H,7-10H2,1-2H3,(H,19,22);1-2H,(H,7,8)
InChIKeyLDQXPOYHLNUATH-UHFFFAOYSA-N
MW617.39 g/mol
LogP5.73
Rot. Bonds5

About 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid

5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid (PubChem CID 67753976) has the molecular formula C22H23Br2N3O4S2 and a molecular weight of 617.39 g/mol. Its IUPAC name is 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid
PubChem CID67753976
Molecular FormulaC22H23Br2N3O4S2
Molecular Weight617.39 g/mol
Exact Mass614.95
IUPAC Name5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid
SMILESCOc1ccc(NC(=O)c2ccc(Br)s2)cc1N1CCN(C)CC1.O=C(O)c1ccc(Br)s1
InChIInChI=1S/C17H20BrN3O2S.C5H3BrO2S/c1-20-7-9-21(10-8-20)13-11-12(3-4-14(13)23-2)19-17(22)15-5-6-16(18)24-15;6-4-2-1-3(9-4)5(7)8/h3-6,11H,7-10H2,1-2H3,(H,19,22);1-2H,(H,7,8)
InChIKeyLDQXPOYHLNUATH-UHFFFAOYSA-N
XLogP5.73
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.39
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
N-(3-acetamido-4-methoxyphenyl)-5-bromothiophene-2-carboxamide
CID 33307814
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[7-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenoxy]heptoxy]benzamide;oxalic acid
CID 44533107
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 44529957
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
5-[(4-chloro-3-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 107622764
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
1-(1H-indol-4-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 22118884
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid (CID 67753976) is 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid is COc1ccc(NC(=O)c2ccc(Br)s2)cc1N1CCN(C)CC1.O=C(O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid?
The InChIKey is LDQXPOYHLNUATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S.C5H3BrO2S/c1-20-7-9-21(10-8-20)13-11-12(3-4-14(13)23-2)19-17(22)15-5-6-16(18)24-15;6-4-2-1-3(9-4)5(7)8/h3-6,11H,7-10H2,1-2H3,(H,19,22);1-2H,(H,7,8).
What are the key properties of 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid?
5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid has a molecular weight of 617.39 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid is sourced from PubChem (CID 67753976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).