methyl 4-amino-5-chlorothiophene-2-carboxylate

C6H6ClNO2S — CID 770013

IUPACmethyl 4-amino-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(N)c(Cl)s1
InChIInChI=1S/C6H6ClNO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,8H2,1H3
InChIKeyRUAIJHHRCIHFEV-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.77
Rot. Bonds1

About methyl 4-amino-5-chlorothiophene-2-carboxylate

methyl 4-amino-5-chlorothiophene-2-carboxylate (PubChem CID 770013) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is methyl 4-amino-5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-chlorothiophene-2-carboxylate
PubChem CID770013
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Namemethyl 4-amino-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(N)c(Cl)s1
InChIInChI=1S/C6H6ClNO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,8H2,1H3
InChIKeyRUAIJHHRCIHFEV-UHFFFAOYSA-N
XLogP1.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-chloro-4-nitrothiophene-2-carboxylate
CID 13205564
Methyl 4-aminothiophene-2-carboxylate
CID 10773224
Methyl 4-amino-5-methylthiophene-2-carboxylate
CID 59640747
Methyl 3-amino-5-chlorothiophene-2-carboxylate hydrochloride
CID 137964760
Methyl 4-isothiocyanatothiophene-2-carboxylate
CID 165652137
Methyl 3-amino-5-chloro-2-thiophenecarboxylate
CID 14050402
Difluoromethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61314867
2,2,2-Trifluoroethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61315817
2,2-Difluoroethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61316388
3,3,3-Trifluoropropyl 4-amino-5-methylthiophene-2-carboxylate
CID 64565744
2-Fluoroethyl 4-amino-5-methylthiophene-2-carboxylate
CID 80694812
3-Fluoropropyl 4-amino-5-methylthiophene-2-carboxylate
CID 81114861

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-chlorothiophene-2-carboxylate?
The IUPAC name of methyl 4-amino-5-chlorothiophene-2-carboxylate (CID 770013) is methyl 4-amino-5-chlorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-amino-5-chlorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-amino-5-chlorothiophene-2-carboxylate is COC(=O)c1cc(N)c(Cl)s1.
What is the InChIKey of methyl 4-amino-5-chlorothiophene-2-carboxylate?
The InChIKey is RUAIJHHRCIHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,8H2,1H3.
What are the key properties of methyl 4-amino-5-chlorothiophene-2-carboxylate?
methyl 4-amino-5-chlorothiophene-2-carboxylate has a molecular weight of 191.64 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 770013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).