methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate

C12H17N3O2S — CID 103425658

IUPACmethyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCC(C)C)sc(C#N)c1N
InChIInChI=1S/C12H17N3O2S/c1-7(2)4-5-15-11-9(12(16)17-3)10(14)8(6-13)18-11/h7,15H,4-5,14H2,1-3H3
InChIKeyBQEOUKRLJDGHJA-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate (PubChem CID 103425658) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
PubChem CID103425658
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCC(C)C)sc(C#N)c1N
InChIInChI=1S/C12H17N3O2S/c1-7(2)4-5-15-11-9(12(16)17-3)10(14)8(6-13)18-11/h7,15H,4-5,14H2,1-3H3
InChIKeyBQEOUKRLJDGHJA-UHFFFAOYSA-N
XLogP2.45
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
CID 103432229
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
CID 106296505
methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
CID 103417875
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
4-amino-5-cyano-2-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-3-carboxamide
CID 106044889
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
4-amino-5-cyano-2-(propan-2-ylamino)thiophene-3-carboxamide
CID 103423198
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
1-[3-amino-5-(3-methylbutylamino)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103425581

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate (CID 103425658) is methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate is COC(=O)c1c(NCCC(C)C)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate?
The InChIKey is BQEOUKRLJDGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7(2)4-5-15-11-9(12(16)17-3)10(14)8(6-13)18-11/h7,15H,4-5,14H2,1-3H3.
What are the key properties of methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103425658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).