ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C22H20N4O3S — CID 42583836

IUPACethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1
InChIInChI=1S/C22H20N4O3S/c1-3-28-22(27)19-13(2)29-21(24)15(9-23)20(19)18-8-14(11-30-18)10-26-12-25-16-6-4-5-7-17(16)26/h4-8,11-12,20H,3,10,24H2,1-2H3/t20-/m0/s1
InChIKeyMEWZEUVUVJGWRB-FQEVSTJZSA-N
MW420.49 g/mol
LogP3.79
Rot. Bonds5

About ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 42583836) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID42583836
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Nameethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1
InChIInChI=1S/C22H20N4O3S/c1-3-28-22(27)19-13(2)29-21(24)15(9-23)20(19)18-8-14(11-30-18)10-26-12-25-16-6-4-5-7-17(16)26/h4-8,11-12,20H,3,10,24H2,1-2H3/t20-/m0/s1
InChIKeyMEWZEUVUVJGWRB-FQEVSTJZSA-N
XLogP3.79
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_F(3)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
CID 7343539
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
CID 679389
2-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5299969
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 3718744
6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5301114
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1068025
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392856
ethyl (4S)-6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1237877
ethyl 6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2859309

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 42583836) is ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cnc3ccccc32)cs1.
What is the InChIKey of ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MEWZEUVUVJGWRB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-28-22(27)19-13(2)29-21(24)15(9-23)20(19)18-8-14(11-30-18)10-26-12-25-16-6-4-5-7-17(16)26/h4-8,11-12,20H,3,10,24H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-4-[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 42583836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).