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

C17H18N2O2S — CID 3156259

IUPAC2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O2S/c1-9-4-5-22-15(9)13-10(8-18)16(19)21-12-7-17(2,3)6-11(20)14(12)13/h4-5,13H,6-7,19H2,1-3H3
InChIKeyOUDFAJRLRQFLRD-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.51
Rot. Bonds1

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

2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3156259) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3156259
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H18N2O2S/c1-9-4-5-22-15(9)13-10(8-18)16(19)21-12-7-17(2,3)6-11(20)14(12)13/h4-5,13H,6-7,19H2,1-3H3
InChIKeyOUDFAJRLRQFLRD-UHFFFAOYSA-N
XLogP3.51
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-Amino-7-methyl-5-oxo-4-thiophen-2-yl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 2839009
methyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2889709
2-amino-5-oxo-4-(2-thienyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737878
2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2737881
2-Amino-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2837582
ethyl 6-amino-5-cyano-2-propyl-4-(2-thienyl)-4H-pyran-3-carboxylate
CID 2839060
2-amino-4-(5-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2840351
2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2858090
2-Amino-4-(2,5-dimethyl-thiophen-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2949736
5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-4H-6,7,8-trihydrochromen-4-yl)thiophene-2-carbonitrile
CID 3156444
2-Amino-4-(2,5-dimethyl-thiophen-3-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3157944
Cambridge id 5279173
CID 2839192

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3156259) is 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is OUDFAJRLRQFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-9-4-5-22-15(9)13-10(8-18)16(19)21-12-7-17(2,3)6-11(20)14(12)13/h4-5,13H,6-7,19H2,1-3H3.
What are the key properties of 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3156259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).