methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate

C10H14ClNO2S — CID 43439202

IUPACmethyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1ccc(Cl)s1
InChIInChI=1S/C10H14ClNO2S/c1-7(8-3-4-9(11)15-8)12-6-5-10(13)14-2/h3-4,7,12H,5-6H2,1-2H3
InChIKeyDQNULAHTCCSUSQ-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate

methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate (PubChem CID 43439202) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate
PubChem CID43439202
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Namemethyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1ccc(Cl)s1
InChIInChI=1S/C10H14ClNO2S/c1-7(8-3-4-9(11)15-8)12-6-5-10(13)14-2/h3-4,7,12H,5-6H2,1-2H3
InChIKeyDQNULAHTCCSUSQ-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]butanamide
CID 43705072
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropanamide
CID 45879040
3-(carbamoylamino)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 95278312
2-[2-[1-(5-Chlorothiophen-2-yl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030939
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropanamide
CID 51938201
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3,3,3-trifluoropropanamide
CID 51938202
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54962389
2,2,2-trifluoroethyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 65173867
1-(5-chlorothiophen-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
CID 65805391
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluoropropan-1-amine
CID 81106687
2-[[1-(5-Chlorothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103243997

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate?
The IUPAC name of methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate (CID 43439202) is methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate is COC(=O)CCNC(C)c1ccc(Cl)s1.
What is the InChIKey of methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate?
The InChIKey is DQNULAHTCCSUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-7(8-3-4-9(11)15-8)12-6-5-10(13)14-2/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate?
methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate has a molecular weight of 247.75 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate is sourced from PubChem (CID 43439202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).