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

C15H15N3OS — CID 42647802

IUPAC4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C15H15N3OS/c1-9(2)18-15-11(8-16)12(17)14(20-15)13(19)10-6-4-3-5-7-10/h3-7,9,18H,17H2,1-2H3
InChIKeyXMTRKOMKNFYNAM-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.25
Rot. Bonds4

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

4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile (PubChem CID 42647802) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile
PubChem CID42647802
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile
SMILESCC(C)Nc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C15H15N3OS/c1-9(2)18-15-11(8-16)12(17)14(20-15)13(19)10-6-4-3-5-7-10/h3-7,9,18H,17H2,1-2H3
InChIKeyXMTRKOMKNFYNAM-UHFFFAOYSA-N
XLogP3.25
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile (CID 42647802) is 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile is CC(C)Nc1sc(C(=O)c2ccccc2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile?
The InChIKey is XMTRKOMKNFYNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9(2)18-15-11(8-16)12(17)14(20-15)13(19)10-6-4-3-5-7-10/h3-7,9,18H,17H2,1-2H3.
What are the key properties of 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile?
4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-2-(propan-2-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 42647802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).