methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate

C13H15ClN2O2S3 — CID 106045160

IUPACmethyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCc2ccc(Cl)s2)c(SC)c1N
InChIInChI=1S/C13H15ClN2O2S3/c1-18-13(17)11-9(15)10(19-2)12(21-11)16-6-5-7-3-4-8(14)20-7/h3-4,16H,5-6,15H2,1-2H3
InChIKeyRSTIFIVOQANLBH-UHFFFAOYSA-N
MW362.93 g/mol
LogP4.21
Rot. Bonds6

About methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate

methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 106045160) has the molecular formula C13H15ClN2O2S3 and a molecular weight of 362.93 g/mol. Its IUPAC name is methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate
PubChem CID106045160
Molecular FormulaC13H15ClN2O2S3
Molecular Weight362.93 g/mol
Exact Mass362.00
IUPAC Namemethyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCc2ccc(Cl)s2)c(SC)c1N
InChIInChI=1S/C13H15ClN2O2S3/c1-18-13(17)11-9(15)10(19-2)12(21-11)16-6-5-7-3-4-8(14)20-7/h3-4,16H,5-6,15H2,1-2H3
InChIKeyRSTIFIVOQANLBH-UHFFFAOYSA-N
XLogP4.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103507973
1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 114140236
methyl 3-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106412817
methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
CID 103508680
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106044735
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103426987
1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 106413043
3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 106044587

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate (CID 106045160) is methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(NCCc2ccc(Cl)s2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is RSTIFIVOQANLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S3/c1-18-13(17)11-9(15)10(19-2)12(21-11)16-6-5-7-3-4-8(14)20-7/h3-4,16H,5-6,15H2,1-2H3.
What are the key properties of methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 362.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 106045160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).