methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate

C9H11BrClNO2S — CID 103491693

IUPACmethyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNCc1cc(Br)cs1
InChIInChI=1S/C9H11BrClNO2S/c1-14-9(13)8(11)4-12-3-7-2-6(10)5-15-7/h2,5,8,12H,3-4H2,1H3
InChIKeyYDSVNSONJPKPIX-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.38
Rot. Bonds5

About methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate

methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate (PubChem CID 103491693) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
PubChem CID103491693
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Namemethyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNCc1cc(Br)cs1
InChIInChI=1S/C9H11BrClNO2S/c1-14-9(13)8(11)4-12-3-7-2-6(10)5-15-7/h2,5,8,12H,3-4H2,1H3
InChIKeyYDSVNSONJPKPIX-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
CID 103492011
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
CID 115621916
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
methyl 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-chloropropanoate
CID 103491894
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
The IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate (CID 103491693) is methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate.
What is the SMILES notation for methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
The canonical SMILES for methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate is COC(=O)C(Cl)CNCc1cc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
The InChIKey is YDSVNSONJPKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c1-14-9(13)8(11)4-12-3-7-2-6(10)5-15-7/h2,5,8,12H,3-4H2,1H3.
What are the key properties of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate has a molecular weight of 312.62 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate is sourced from PubChem (CID 103491693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).