5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile

C10H13N3OS — CID 42647778

IUPAC5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NC(C)C)c(C#N)c1N
InChIInChI=1S/C10H13N3OS/c1-5(2)13-10-7(4-11)8(12)9(15-10)6(3)14/h5,13H,12H2,1-3H3
InChIKeyXAJDWPWCDMQHSZ-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.22
Rot. Bonds3

About 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile

5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 42647778) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID42647778
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NC(C)C)c(C#N)c1N
InChIInChI=1S/C10H13N3OS/c1-5(2)13-10-7(4-11)8(12)9(15-10)6(3)14/h5,13H,12H2,1-3H3
InChIKeyXAJDWPWCDMQHSZ-UHFFFAOYSA-N
XLogP2.22
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 42647778) is 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile is CC(=O)c1sc(NC(C)C)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is XAJDWPWCDMQHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-5(2)13-10-7(4-11)8(12)9(15-10)6(3)14/h5,13H,12H2,1-3H3.
What are the key properties of 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile?
5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 42647778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).