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

C18H16N2O3S — CID 7347532

IUPACethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1ccsc1
InChIInChI=1S/C18H16N2O3S/c1-3-22-18(21)15-12(2)23-17(20-7-4-5-8-20)14(10-19)16(15)13-6-9-24-11-13/h4-9,11,16H,3H2,1-2H3/t16-/m1/s1
InChIKeyOJMGWNRYMIEXPE-MRXNPFEDSA-N
MW340.40 g/mol
LogP3.89
Rot. Bonds4

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

ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate (PubChem CID 7347532) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate
PubChem CID7347532
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Nameethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1ccsc1
InChIInChI=1S/C18H16N2O3S/c1-3-22-18(21)15-12(2)23-17(20-7-4-5-8-20)14(10-19)16(15)13-6-9-24-11-13/h4-9,11,16H,3H2,1-2H3/t16-/m1/s1
InChIKeyOJMGWNRYMIEXPE-MRXNPFEDSA-N
XLogP3.89
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-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)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 42583824
ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7347089
ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 5301854
ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 1089616
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 5304473
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
CID 679389

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate (CID 7347532) is ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1ccsc1.
What is the InChIKey of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate?
The InChIKey is OJMGWNRYMIEXPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-3-22-18(21)15-12(2)23-17(20-7-4-5-8-20)14(10-19)16(15)13-6-9-24-11-13/h4-9,11,16H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate?
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 7347532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).