4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane

C18H23BrN2O4S2 — CID 144791760

IUPAC4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane
SMILESCC.CSC(O)(CCNC(=O)c1ccc(-c2ccc(Br)s2)cc1)C(=O)NO
InChIInChI=1S/C16H17BrN2O4S2.C2H6/c1-24-16(22,15(21)19-23)8-9-18-14(20)11-4-2-10(3-5-11)12-6-7-13(17)25-12;1-2/h2-7,22-23H,8-9H2,1H3,(H,18,20)(H,19,21);1-2H3
InChIKeySYDXTPJRLIQEKP-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.88
Rot. Bonds7

About 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane

4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane (PubChem CID 144791760) has the molecular formula C18H23BrN2O4S2 and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane
PubChem CID144791760
Molecular FormulaC18H23BrN2O4S2
Molecular Weight475.43 g/mol
Exact Mass474.03
IUPAC Name4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane
SMILESCC.CSC(O)(CCNC(=O)c1ccc(-c2ccc(Br)s2)cc1)C(=O)NO
InChIInChI=1S/C16H17BrN2O4S2.C2H6/c1-24-16(22,15(21)19-23)8-9-18-14(20)11-4-2-10(3-5-11)12-6-7-13(17)25-12;1-2/h2-7,22-23H,8-9H2,1H3,(H,18,20)(H,19,21);1-2H3
InChIKeySYDXTPJRLIQEKP-UHFFFAOYSA-N
XLogP3.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]-4-(5-methylthiophen-2-yl)benzamide
CID 144791864
4-(5-bromothiophen-2-yl)-N,N-dimethylbenzamide
CID 59723637
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(ethylamino)benzamide
CID 106050450
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(dimethylamino)benzamide
CID 26082273
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(chloromethyl)benzamide
CID 114138984
5-bromo-N-[2-[(4-methylbenzoyl)amino]ethyl]thiophene-3-carboxamide
CID 60964591
5-[4-(benzylcarbamoyl)phenyl]-N-hydroxythiophene-2-carboxamide
CID 58968960
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
N-[(5-bromothiophen-2-yl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33172541
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane?
The IUPAC name of 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane (CID 144791760) is 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane is CC.CSC(O)(CCNC(=O)c1ccc(-c2ccc(Br)s2)cc1)C(=O)NO.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane?
The InChIKey is SYDXTPJRLIQEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S2.C2H6/c1-24-16(22,15(21)19-23)8-9-18-14(20)11-4-2-10(3-5-11)12-6-7-13(17)25-12;1-2/h2-7,22-23H,8-9H2,1H3,(H,18,20)(H,19,21);1-2H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane?
4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane has a molecular weight of 475.43 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-N-[3-hydroxy-4-(hydroxyamino)-3-methylsulfanyl-4-oxobutyl]benzamide;ethane is sourced from PubChem (CID 144791760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).