3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide

C14H20BrNO3S — CID 100644933

IUPAC3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide
SMILESO=C(CCc1cc(Br)cs1)NC[C@@H](CO)[C@H]1CCOC1
InChIInChI=1S/C14H20BrNO3S/c15-12-5-13(20-9-12)1-2-14(18)16-6-11(7-17)10-3-4-19-8-10/h5,9-11,17H,1-4,6-8H2,(H,16,18)/t10-,11-/m0/s1
InChIKeyJCWQUZUNVDFGGH-QWRGUYRKSA-N
MW362.29 g/mol
LogP2.20
Rot. Bonds7

About 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide

3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide (PubChem CID 100644933) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide
PubChem CID100644933
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide
SMILESO=C(CCc1cc(Br)cs1)NC[C@@H](CO)[C@H]1CCOC1
InChIInChI=1S/C14H20BrNO3S/c15-12-5-13(20-9-12)1-2-14(18)16-6-11(7-17)10-3-4-19-8-10/h5,9-11,17H,1-4,6-8H2,(H,16,18)/t10-,11-/m0/s1
InChIKeyJCWQUZUNVDFGGH-QWRGUYRKSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
2-ethyl-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]benzamide
CID 100644821
N-(2-amino-1-cyclohexylethyl)-3-(4-bromothiophen-2-yl)propanamide
CID 119592141
3-(4-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119464662
N-(3-aminobutyl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119499711
3-(4-bromothiophen-2-yl)-N'-methylpropanehydrazide
CID 116846376
N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]-5-methyl-2-pyrrol-1-ylbenzamide
CID 100644638
3-(5-chlorothiophen-2-yl)-N-[(2R)-2-hydroxy-2-(oxan-4-yl)ethyl]propanamide
CID 95632333
N-(3-amino-2-methylpropyl)-4-(4-bromothiophen-2-yl)butanamide
CID 115271782
3-(cyclopentylamino)-2-(oxolan-3-yl)propan-1-ol
CID 117237577
N-[3-hydroxy-2-(oxolan-3-yl)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 119037260

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide (CID 100644933) is 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide is O=C(CCc1cc(Br)cs1)NC[C@@H](CO)[C@H]1CCOC1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide?
The InChIKey is JCWQUZUNVDFGGH-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c15-12-5-13(20-9-12)1-2-14(18)16-6-11(7-17)10-3-4-19-8-10/h5,9-11,17H,1-4,6-8H2,(H,16,18)/t10-,11-/m0/s1.
What are the key properties of 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide?
3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide has a molecular weight of 362.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-[(2S)-3-hydroxy-2-[(3R)-oxolan-3-yl]propyl]propanamide is sourced from PubChem (CID 100644933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).