methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate

C13H22N4O3S — CID 103422230

IUPACmethyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(N(C)CCN(C)C)c(C(=O)OC)c1N
InChIInChI=1S/C13H22N4O3S/c1-15-11(18)10-9(14)8(13(19)20-5)12(21-10)17(4)7-6-16(2)3/h6-7,14H2,1-5H3,(H,15,18)
InChIKeyGGJWZXOKXVSYCZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.47
Rot. Bonds6

About methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate

methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103422230) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID103422230
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCNC(=O)c1sc(N(C)CCN(C)C)c(C(=O)OC)c1N
InChIInChI=1S/C13H22N4O3S/c1-15-11(18)10-9(14)8(13(19)20-5)12(21-10)17(4)7-6-16(2)3/h6-7,14H2,1-5H3,(H,15,18)
InChIKeyGGJWZXOKXVSYCZ-UHFFFAOYSA-N
XLogP0.47
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-2-(dimethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103420209
methyl 3-amino-5-[ethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103420870
3-amino-5-[ethyl(methyl)amino]-2-N-methylthiophene-2,4-dicarboxamide
CID 103420974
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
3-amino-5-(dimethylamino)-2-N-methylthiophene-2,4-dicarboxamide
CID 103420269
methyl 3-amino-5-[cyclopropylmethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103509520
2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
CID 103420166
4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
CID 103420391
ethyl 4-amino-5-(ethylcarbamoyl)-2-[methyl(propyl)amino]thiophene-3-carboxylate
CID 103421293
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103505718
methyl 4-amino-2-(dimethylamino)-5-(2-methylpropanoyl)thiophene-3-carboxylate
CID 103420280
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 103422230) is methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate is CNC(=O)c1sc(N(C)CCN(C)C)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is GGJWZXOKXVSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-15-11(18)10-9(14)8(13(19)20-5)12(21-10)17(4)7-6-16(2)3/h6-7,14H2,1-5H3,(H,15,18).
What are the key properties of methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103422230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).