Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate

Name: Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₁₀ClNO₂S — CID 43146898

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate

SMILESCOC(=O)CC(N)c1ccc(Cl)s1

InChIInChI=1S/C8H10ClNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3

InChIKeyYKYWSBSBRGBNAJ-UHFFFAOYSA-N

MW219.69 g/mol

LogP1.96

Rot. Bonds3

About Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate

Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate (PubChem CID 43146898) has the molecular formula C₈H₁₀ClNO₂S and a molecular weight of 219.69 g/mol. Its IUPAC name is methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate.

Molecular Properties

Compound Name	Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
PubChem CID	43146898
Molecular Formula	C₈H₁₀ClNO₂S
Molecular Weight	219.69 g/mol
Exact Mass	219.01
IUPAC Name	methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
SMILES	COC(=O)CC(N)c1ccc(Cl)s1
InChI	InChI=1S/C8H10ClNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3
InChIKey	YKYWSBSBRGBNAJ-UHFFFAOYSA-N
XLogP	1.96
TPSA	52.32 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	219.69
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate?

The IUPAC name of Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate (CID 43146898) is methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate.

What is the SMILES notation for Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate?

The canonical SMILES for Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate is COC(=O)CC(N)c1ccc(Cl)s1.

What is the InChIKey of Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate?

The InChIKey is YKYWSBSBRGBNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3.

What are the key properties of Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate?

Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate has a molecular weight of 219.69 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate is sourced from PubChem (CID 43146898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 43146898 — identifiers, structure, computed properties (public domain)

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