3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile

C13H21N3O2S — CID 103508232

IUPAC3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile
SMILESCCC(COC)Nc1sc(C#N)c(N)c1OC(C)C
InChIInChI=1S/C13H21N3O2S/c1-5-9(7-17-4)16-13-12(18-8(2)3)11(15)10(6-14)19-13/h8-9,16H,5,7,15H2,1-4H3
InChIKeyRCJFHQISCSDRBS-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.83
Rot. Bonds7

About 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile

3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile (PubChem CID 103508232) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile
PubChem CID103508232
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile
SMILESCCC(COC)Nc1sc(C#N)c(N)c1OC(C)C
InChIInChI=1S/C13H21N3O2S/c1-5-9(7-17-4)16-13-12(18-8(2)3)11(15)10(6-14)19-13/h8-9,16H,5,7,15H2,1-4H3
InChIKeyRCJFHQISCSDRBS-UHFFFAOYSA-N
XLogP2.83
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-cyano-2-(1-methoxybutan-2-ylamino)-N-methylthiophene-3-carboxamide
CID 103508217
3-amino-4-methoxy-5-(octan-4-ylamino)thiophene-2-carbonitrile
CID 106029269
3-amino-5-[[2-(dimethylamino)-2-methylpropyl]amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508793
3-amino-5-[(4-ethylcyclohexyl)amino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103508365
ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
CID 103508205
3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103425991
3-amino-5-(dimethylamino)-4-propan-2-yloxythiophene-2-carbonitrile
CID 103420224
3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103432138
3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103425081
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425026
3-amino-5-[5-(diethylamino)pentan-2-ylamino]-4-methoxythiophene-2-carbonitrile
CID 103425750
3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103423501

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile (CID 103508232) is 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile is CCC(COC)Nc1sc(C#N)c(N)c1OC(C)C.
What is the InChIKey of 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile?
The InChIKey is RCJFHQISCSDRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-5-9(7-17-4)16-13-12(18-8(2)3)11(15)10(6-14)19-13/h8-9,16H,5,7,15H2,1-4H3.
What are the key properties of 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile?
3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile has a molecular weight of 283.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1-methoxybutan-2-ylamino)-4-propan-2-yloxythiophene-2-carbonitrile is sourced from PubChem (CID 103508232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).