dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate

C13H18N2O4S2 — CID 103507454

IUPACdimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N2CCSC(C)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S2/c1-7-6-15(4-5-20-7)11-8(12(16)18-2)9(14)10(21-11)13(17)19-3/h7H,4-6,14H2,1-3H3
InChIKeyHIELSTSBKXSOGA-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.85
Rot. Bonds3

About dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate

dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate (PubChem CID 103507454) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
PubChem CID103507454
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Namedimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N2CCSC(C)C2)c(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S2/c1-7-6-15(4-5-20-7)11-8(12(16)18-2)9(14)10(21-11)13(17)19-3/h7H,4-6,14H2,1-3H3
InChIKeyHIELSTSBKXSOGA-UHFFFAOYSA-N
XLogP1.85
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate
CID 103507480
methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
CID 103507508
3-amino-N-cyclopropyl-4-methoxy-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxamide
CID 103507469
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
3-amino-4-cyclopropyl-N-methyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxamide
CID 103507499
methyl 3-amino-5-(2-ethylthiomorpholin-4-yl)-4-methoxythiophene-2-carboxylate
CID 103506526
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
methyl 3-amino-4-(methylcarbamoyl)-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103509689
4-amino-5-(2-methylpropanoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103507460

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate (CID 103507454) is dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate is COC(=O)c1sc(N2CCSC(C)C2)c(C(=O)OC)c1N.
What is the InChIKey of dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate?
The InChIKey is HIELSTSBKXSOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-7-6-15(4-5-20-7)11-8(12(16)18-2)9(14)10(21-11)13(17)19-3/h7H,4-6,14H2,1-3H3.
What are the key properties of dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate?
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate has a molecular weight of 330.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 103507454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).