ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate

C21H20N2O4 — CID 7347089

IUPACethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H20N2O4/c1-4-26-21(24)18-14(2)27-20(23-10-5-6-11-23)17(13-22)19(18)15-8-7-9-16(12-15)25-3/h5-12,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyNXVHRNMDTGBVJL-IBGZPJMESA-N
MW364.40 g/mol
LogP3.84
Rot. Bonds5

About ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate

ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate (PubChem CID 7347089) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
PubChem CID7347089
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C21H20N2O4/c1-4-26-21(24)18-14(2)27-20(23-10-5-6-11-23)17(13-22)19(18)15-8-7-9-16(12-15)25-3/h5-12,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyNXVHRNMDTGBVJL-IBGZPJMESA-N
XLogP3.84
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 42583824
ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 5301854
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 7347532
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392052
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate (CID 7347089) is ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
The InChIKey is NXVHRNMDTGBVJL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O4/c1-4-26-21(24)18-14(2)27-20(23-10-5-6-11-23)17(13-22)19(18)15-8-7-9-16(12-15)25-3/h5-12,19H,4H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7347089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).