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

C19H22N2O3S — CID 3157943

IUPAC2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCSc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)o1
InChIInChI=1S/C19H22N2O3S/c1-5-25-15-6-11(10(2)23-15)16-12(9-20)18(21)24-14-8-19(3,4)7-13(22)17(14)16/h6,16H,5,7-8,21H2,1-4H3
InChIKeyCNZUQQWASIOVJC-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.15
Rot. Bonds3

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

2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3157943) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3157943
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCSc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)o1
InChIInChI=1S/C19H22N2O3S/c1-5-25-15-6-11(10(2)23-15)16-12(9-20)18(21)24-14-8-19(3,4)7-13(22)17(14)16/h6,16H,5,7-8,21H2,1-4H3
InChIKeyCNZUQQWASIOVJC-UHFFFAOYSA-N
XLogP4.15
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[5-(ethylsulfanyl)-2-methylfuran-3-yl]-2-methyl-4H-pyran-3-carboxylate
CID 4078162
methyl 6-amino-5-cyano-4-[5-(ethylthio)-2-methyl-3-furyl]-2-methyl-4H-pyran-3-carboxylate
CID 2949682
2-amino-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 4766395
2-amino-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 4766860
ethyl 6-amino-5-cyano-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-2-methyl-4H-pyran-3-carboxylate
CID 5011024
(4S)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 976369
(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 976370
methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 976397
methyl (4R)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 976398
(4S)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1093293
(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1093294
[5-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]furan-2-yl] thiocyanate
CID 1401226

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3157943) is 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCSc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)o1.
What is the InChIKey of 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is CNZUQQWASIOVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-5-25-15-6-11(10(2)23-15)16-12(9-20)18(21)24-14-8-19(3,4)7-13(22)17(14)16/h6,16H,5,7-8,21H2,1-4H3.
What are the key properties of 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 358.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3157943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).