5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile

C12H15N3O2S — CID 103426505

IUPAC5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCC2CCCO2)c(C#N)c1N
InChIInChI=1S/C12H15N3O2S/c1-7(16)11-10(14)9(5-13)12(18-11)15-6-8-3-2-4-17-8/h8,15H,2-4,6,14H2,1H3
InChIKeyYIOAINUAEQBXPZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.00
Rot. Bonds4

About 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile

5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile (PubChem CID 103426505) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
PubChem CID103426505
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCC2CCCO2)c(C#N)c1N
InChIInChI=1S/C12H15N3O2S/c1-7(16)11-10(14)9(5-13)12(18-11)15-6-8-3-2-4-17-8/h8,15H,2-4,6,14H2,1H3
InChIKeyYIOAINUAEQBXPZ-UHFFFAOYSA-N
XLogP2.00
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-4-amino-2-[(1-methylpyrrolidin-2-yl)methylamino]thiophene-3-carbonitrile
CID 106029461
methyl 3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
CID 103508709
methyl 3-amino-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxylate
CID 103508680
3-amino-4-methoxy-N,N-dimethyl-5-(oxolan-2-ylmethylamino)thiophene-2-carboxamide
CID 103426510
3-amino-4-methoxy-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508706
methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate
CID 103509892
5-acetyl-4-amino-2-(2-ethylmorpholin-4-yl)thiophene-3-carbonitrile
CID 103508943
5-acetyl-4-amino-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carbonitrile
CID 106296531
3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxamide
CID 107416225
5-acetyl-4-amino-2-[(2-propylcyclopropyl)amino]thiophene-3-carbonitrile
CID 114112769
3-amino-N,N-dimethyl-4-methylsulfanyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508653
3-amino-4-methoxy-N,N-dimethyl-5-(oxan-2-ylmethylamino)thiophene-2-carboxamide
CID 103508693

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile (CID 103426505) is 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile is CC(=O)c1sc(NCC2CCCO2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile?
The InChIKey is YIOAINUAEQBXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(16)11-10(14)9(5-13)12(18-11)15-6-8-3-2-4-17-8/h8,15H,2-4,6,14H2,1H3.
What are the key properties of 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(oxolan-2-ylmethylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 103426505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).