2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C17H18N2O3S — CID 4766860

IUPAC2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H18N2O3S/c1-3-23-17-10(7-9(2)21-17)14-11(8-18)16(19)22-13-6-4-5-12(20)15(13)14/h7,14H,3-6,19H2,1-2H3
InChIKeyOBJIQHCYCNFQEV-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.51
Rot. Bonds3

About 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 4766860) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID4766860
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCSc1oc(C)cc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H18N2O3S/c1-3-23-17-10(7-9(2)21-17)14-11(8-18)16(19)22-13-6-4-5-12(20)15(13)14/h7,14H,3-6,19H2,1-2H3
InChIKeyOBJIQHCYCNFQEV-UHFFFAOYSA-N
XLogP3.51
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-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-5-(3-furyl)-7-methyl-4-oxo-5H-thiino[2,3-b]pyran-3-carbonitrile
CID 4377841
2-Amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrothiochromene-3-carbonitrile
CID 4382434
4-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl 2-thiophenecarboxylate
CID 574260
2-Amino-4-(furan-2-yl)-7,8-dihydro-4h,5h-thiopyrano[4,3-b]pyran-3-carbonitrile
CID 129837988
2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3157943
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
ethyl 6-amino-5-cyano-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-2-methyl-4H-pyran-3-carboxylate
CID 5011024
(5S)-2-amino-5-(furan-3-yl)-7-methyl-4-oxo-5H-thiopyrano[2,3-b]pyran-3-carbonitrile
CID 722267
(5R)-2-amino-5-(furan-3-yl)-7-methyl-4-oxo-5H-thiopyrano[2,3-b]pyran-3-carbonitrile
CID 722268
(4R)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydrothiochromene-3-carbonitrile
CID 777440

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 4766860) is 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCSc1oc(C)cc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OBJIQHCYCNFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-23-17-10(7-9(2)21-17)14-11(8-18)16(19)22-13-6-4-5-12(20)15(13)14/h7,14H,3-6,19H2,1-2H3.
What are the key properties of 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 4766860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).