methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate

C12H18N2O4S3 — CID 103507508

IUPACmethyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCSC(C)C2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H18N2O4S3/c1-7-6-14(4-5-19-7)11-10(21(3,16)17)8(13)9(20-11)12(15)18-2/h7H,4-6,13H2,1-3H3
InChIKeyRMROLLBROOMJNH-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.46
Rot. Bonds3

About methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate

methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate (PubChem CID 103507508) has the molecular formula C12H18N2O4S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
PubChem CID103507508
Molecular FormulaC12H18N2O4S3
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Namemethyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCSC(C)C2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H18N2O4S3/c1-7-6-14(4-5-19-7)11-10(21(3,16)17)8(13)9(20-11)12(15)18-2/h7H,4-6,13H2,1-3H3
InChIKeyRMROLLBROOMJNH-UHFFFAOYSA-N
XLogP1.46
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525627
methyl 4-amino-5-(methylcarbamoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carboxylate
CID 103507480
3-amino-N-cyclopropyl-4-methoxy-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxamide
CID 103507469
ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525764
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103542462
3-amino-5-(3-methoxypyrrolidin-1-yl)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103542458
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
4-amino-5-(2-methylpropanoyl)-2-(2-methylthiomorpholin-4-yl)thiophene-3-carbonitrile
CID 103507460
3-amino-N-methyl-5-(3-methylpiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103419467
3-amino-N-ethyl-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103509700

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate (CID 103507508) is methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCSC(C)C2)c(S(C)(=O)=O)c1N.
What is the InChIKey of methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate?
The InChIKey is RMROLLBROOMJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S3/c1-7-6-14(4-5-19-7)11-10(21(3,16)17)8(13)9(20-11)12(15)18-2/h7H,4-6,13H2,1-3H3.
What are the key properties of methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate?
methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate has a molecular weight of 350.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103507508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).