ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate

C20H18N2O4S — CID 3154897

IUPACethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C20H18N2O4S/c1-3-25-20(23)17-16(15-5-4-10-27-15)14(11-21)19(22)26-18(17)12-6-8-13(24-2)9-7-12/h4-10,16H,3,22H2,1-2H3
InChIKeyRBTPIESMBSEOAW-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.54
Rot. Bonds5

About ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 3154897) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID3154897
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C20H18N2O4S/c1-3-25-20(23)17-16(15-5-4-10-27-15)14(11-21)19(22)26-18(17)12-6-8-13(24-2)9-7-12/h4-10,16H,3,22H2,1-2H3
InChIKeyRBTPIESMBSEOAW-UHFFFAOYSA-N
XLogP3.54
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl 6-amino-5-cyano-4-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4738230
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 1035614
ethyl (4R)-6-amino-2-[[(6R)-6-tert-butyl-3-cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 99653134
ethyl 6-amino-2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-5-cyano-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 6615819
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 3154897) is ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)OC(N)=C(C#N)C1c1cccs1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is RBTPIESMBSEOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-25-20(23)17-16(15-5-4-10-27-15)14(11-21)19(22)26-18(17)12-6-8-13(24-2)9-7-12/h4-10,16H,3,22H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3154897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).