methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate

C15H16N2O3S — CID 98139539

IUPACmethyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate
SMILESCOC(=O)CNC1=C(C#N)C(=O)C[C@H](c2ccc(C)s2)C1
InChIInChI=1S/C15H16N2O3S/c1-9-3-4-14(21-9)10-5-12(17-8-15(19)20-2)11(7-16)13(18)6-10/h3-4,10,17H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyZJWQSBGRPJHKNS-SNVBAGLBSA-N
MW304.37 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate

methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate (PubChem CID 98139539) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate
PubChem CID98139539
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate
SMILESCOC(=O)CNC1=C(C#N)C(=O)C[C@H](c2ccc(C)s2)C1
InChIInChI=1S/C15H16N2O3S/c1-9-3-4-14(21-9)10-5-12(17-8-15(19)20-2)11(7-16)13(18)6-10/h3-4,10,17H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyZJWQSBGRPJHKNS-SNVBAGLBSA-N
XLogP2.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate 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 methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate?
The IUPAC name of methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate (CID 98139539) is methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate is COC(=O)CNC1=C(C#N)C(=O)C[C@H](c2ccc(C)s2)C1.
What is the InChIKey of methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate?
The InChIKey is ZJWQSBGRPJHKNS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-3-4-14(21-9)10-5-12(17-8-15(19)20-2)11(7-16)13(18)6-10/h3-4,10,17H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate?
methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate has a molecular weight of 304.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5R)-2-cyano-5-(5-methylthiophen-2-yl)-3-oxocyclohexen-1-yl]amino]acetate is sourced from PubChem (CID 98139539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).