2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C18H20N2O2S — CID 2949736

IUPAC2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1
InChIInChI=1S/C18H20N2O2S/c1-9-5-11(10(2)23-9)15-12(8-19)17(20)22-14-7-18(3,4)6-13(21)16(14)15/h5,15H,6-7,20H2,1-4H3
InChIKeyRYKXWHLVOXLMGM-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.82
Rot. Bonds1

About 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2949736) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2949736
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1
InChIInChI=1S/C18H20N2O2S/c1-9-5-11(10(2)23-9)15-12(8-19)17(20)22-14-7-18(3,4)6-13(21)16(14)15/h5,15H,6-7,20H2,1-4H3
InChIKeyRYKXWHLVOXLMGM-UHFFFAOYSA-N
XLogP3.82
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2949736) is 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1.
What is the InChIKey of 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is RYKXWHLVOXLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-9-5-11(10(2)23-9)15-12(8-19)17(20)22-14-7-18(3,4)6-13(21)16(14)15/h5,15H,6-7,20H2,1-4H3.
What are the key properties of 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 328.44 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2949736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).