4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile

C13H17N3O2S — CID 103542428

IUPAC4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N2CCC(OC)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-3-10(17)12-11(15)9(6-14)13(19-12)16-5-4-8(7-16)18-2/h8H,3-5,7,15H2,1-2H3
InChIKeySBKUZQTXGDPLDD-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.02
Rot. Bonds4

About 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile

4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile (PubChem CID 103542428) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
PubChem CID103542428
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N2CCC(OC)C2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-3-10(17)12-11(15)9(6-14)13(19-12)16-5-4-8(7-16)18-2/h8H,3-5,7,15H2,1-2H3
InChIKeySBKUZQTXGDPLDD-UHFFFAOYSA-N
XLogP2.02
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-cyano-5-(3-methoxypyrrolidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103542422
3-amino-4-cyano-5-(3-methoxypyrrolidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103542443
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
4-amino-5-propanoyl-2-(4-propan-2-ylpiperazin-1-yl)thiophene-3-carbonitrile
CID 103509152
5-acetyl-4-amino-2-(3-ethylpyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103506125
4-amino-2-(2,2-dimethylthiomorpholin-4-yl)-5-propanoylthiophene-3-carbonitrile
CID 103506670
3-amino-4-methoxy-5-(3-methoxypyrrolidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103542420
3-amino-4-cyano-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxamide
CID 103506254
ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
4-amino-5-(cyclopropanecarbonyl)-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103421553
4-amino-2-[(1-methylpiperidin-4-yl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103427387

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile (CID 103542428) is 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(N2CCC(OC)C2)c(C#N)c1N.
What is the InChIKey of 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
The InChIKey is SBKUZQTXGDPLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-10(17)12-11(15)9(6-14)13(19-12)16-5-4-8(7-16)18-2/h8H,3-5,7,15H2,1-2H3.
What are the key properties of 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile?
4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 103542428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).