(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride

C9H14BrClN2OS — CID 119293800

IUPAC(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NCc1cc(Br)cs1.Cl
InChIInChI=1S/C9H13BrN2OS.ClH/c1-2-8(11)9(13)12-4-7-3-6(10)5-14-7;/h3,5,8H,2,4,11H2,1H3,(H,12,13);1H/t8-;/m0./s1
InChIKeyZNBAHOXBYYTYLA-QRPNPIFTSA-N
MW313.65 g/mol
LogP2.29
Rot. Bonds4

About (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride

(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride (PubChem CID 119293800) has the molecular formula C9H14BrClN2OS and a molecular weight of 313.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
PubChem CID119293800
Molecular FormulaC9H14BrClN2OS
Molecular Weight313.65 g/mol
Exact Mass311.97
IUPAC Name(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NCc1cc(Br)cs1.Cl
InChIInChI=1S/C9H13BrN2OS.ClH/c1-2-8(11)9(13)12-4-7-3-6(10)5-14-7;/h3,5,8H,2,4,11H2,1H3,(H,12,13);1H/t8-;/m0./s1
InChIKeyZNBAHOXBYYTYLA-QRPNPIFTSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.65
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
(2S)-2-amino-N-[(5-bromothiophen-3-yl)methyl]butanamide;hydrochloride
CID 119294090
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide
CID 80552252
(2S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119291761
(2S)-2-amino-N-[(3-bromophenyl)methyl]butanamide;hydrochloride
CID 119279834
1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894443
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235
2-[(4-bromothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 43400116
(2S)-2-amino-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 79022853
(2S)-2-amino-N-(thiophen-3-ylmethyl)butanamide
CID 79023085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride (CID 119293800) is (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride is CC[C@H](N)C(=O)NCc1cc(Br)cs1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride?
The InChIKey is ZNBAHOXBYYTYLA-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H13BrN2OS.ClH/c1-2-8(11)9(13)12-4-7-3-6(10)5-14-7;/h3,5,8H,2,4,11H2,1H3,(H,12,13);1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride?
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride has a molecular weight of 313.65 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119293800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).