5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile

C15H23N3OS — CID 103509838

IUPAC5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N(CC(C)C)CC(C)C)c(C#N)c1N
InChIInChI=1S/C15H23N3OS/c1-9(2)7-18(8-10(3)4)15-12(6-16)13(17)14(20-15)11(5)19/h9-10H,7-8,17H2,1-5H3
InChIKeyXSXHYIAOELTQND-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.52
Rot. Bonds6

About 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile

5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile (PubChem CID 103509838) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile
PubChem CID103509838
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N(CC(C)C)CC(C)C)c(C#N)c1N
InChIInChI=1S/C15H23N3OS/c1-9(2)7-18(8-10(3)4)15-12(6-16)13(17)14(20-15)11(5)19/h9-10H,7-8,17H2,1-5H3
InChIKeyXSXHYIAOELTQND-UHFFFAOYSA-N
XLogP3.52
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile (CID 103509838) is 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile is CC(=O)c1sc(N(CC(C)C)CC(C)C)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile?
The InChIKey is XSXHYIAOELTQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-9(2)7-18(8-10(3)4)15-12(6-16)13(17)14(20-15)11(5)19/h9-10H,7-8,17H2,1-5H3.
What are the key properties of 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile has a molecular weight of 293.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-[bis(2-methylpropyl)amino]thiophene-3-carbonitrile is sourced from PubChem (CID 103509838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).