3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile

C12H18N4OS — CID 106029415

IUPAC3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile
SMILESCOc1c(NCC2CCCN2C)sc(C#N)c1N
InChIInChI=1S/C12H18N4OS/c1-16-5-3-4-8(16)7-15-12-11(17-2)10(14)9(6-13)18-12/h8,15H,3-5,7,14H2,1-2H3
InChIKeyUYKZDNQWXXBFHB-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.72
Rot. Bonds4

About 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile

3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile (PubChem CID 106029415) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile
PubChem CID106029415
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile
SMILESCOc1c(NCC2CCCN2C)sc(C#N)c1N
InChIInChI=1S/C12H18N4OS/c1-16-5-3-4-8(16)7-15-12-11(17-2)10(14)9(6-13)18-12/h8,15H,3-5,7,14H2,1-2H3
InChIKeyUYKZDNQWXXBFHB-UHFFFAOYSA-N
XLogP1.72
TPSA74.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-[(1-methylpyrrolidin-2-yl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 106029516
5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
CID 106029461
3-amino-4-methoxy-5-(2-morpholin-4-ylethylamino)thiophene-2-carbonitrile
CID 103426135
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
3-amino-5-(4-ethylazepan-1-yl)-4-methoxythiophene-2-carbonitrile
CID 103422587
3-amino-4-methoxy-5-(3-methoxypiperidin-1-yl)thiophene-2-carbonitrile
CID 103507576
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carbonitrile
CID 114185637
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
2-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazine-2,5-diamine
CID 106028605
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile (CID 106029415) is 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile is COc1c(NCC2CCCN2C)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile?
The InChIKey is UYKZDNQWXXBFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-16-5-3-4-8(16)7-15-12-11(17-2)10(14)9(6-13)18-12/h8,15H,3-5,7,14H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile?
3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-5-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 106029415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).