4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide

C12H18BrNO4S — CID 107846274

IUPAC4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
SMILESO=C(CCCc1ccc(Br)s1)NC(CO)(CO)CO
InChIInChI=1S/C12H18BrNO4S/c13-10-5-4-9(19-10)2-1-3-11(18)14-12(6-15,7-16)8-17/h4-5,15-17H,1-3,6-8H2,(H,14,18)
InChIKeyLSGFLONMKODINQ-UHFFFAOYSA-N
MW352.25 g/mol
LogP0.67
Rot. Bonds8

About 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide

4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide (PubChem CID 107846274) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
PubChem CID107846274
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
SMILESO=C(CCCc1ccc(Br)s1)NC(CO)(CO)CO
InChIInChI=1S/C12H18BrNO4S/c13-10-5-4-9(19-10)2-1-3-11(18)14-12(6-15,7-16)8-17/h4-5,15-17H,1-3,6-8H2,(H,14,18)
InChIKeyLSGFLONMKODINQ-UHFFFAOYSA-N
XLogP0.67
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
4-(5-bromothiophen-2-yl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)butanamide
CID 106353383
4-(5-bromothiophen-2-yl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 115701308
N-[1-(aminomethyl)cyclopentyl]-4-(5-bromothiophen-2-yl)butanamide
CID 119568116
4-bromo-N'-[4-(5-bromothiophen-2-yl)butanoyl]benzohydrazide
CID 24539950
4-(5-bromothiophen-2-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433779
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
4-(5-bromothiophen-2-yl)-N-(2-hydroxybutyl)butanamide
CID 113492709
tert-butyl 4-(5-bromothiophen-2-yl)butanoate
CID 79494944
propan-2-yl 4-(5-bromothiophen-2-yl)butanoate
CID 112723023
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
CID 81063121
4-(5-bromothiophen-2-yl)-N-[2-(cyclopropylamino)-2-oxoethyl]butanamide
CID 18163868

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
The IUPAC name of 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide (CID 107846274) is 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide is O=C(CCCc1ccc(Br)s1)NC(CO)(CO)CO.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
The InChIKey is LSGFLONMKODINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c13-10-5-4-9(19-10)2-1-3-11(18)14-12(6-15,7-16)8-17/h4-5,15-17H,1-3,6-8H2,(H,14,18).
What are the key properties of 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide has a molecular weight of 352.25 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide is sourced from PubChem (CID 107846274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).