ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate

C19H15BrN2O3S — CID 1035614

IUPACethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C19H15BrN2O3S/c1-2-24-19(23)16-15(13-8-9-14(20)26-13)12(10-21)18(22)25-17(16)11-6-4-3-5-7-11/h3-9,15H,2,22H2,1H3/t15-/m1/s1
InChIKeyMBRZVYFGTLVDNB-OAHLLOKOSA-N
MW431.31 g/mol
LogP4.29
Rot. Bonds4

About ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 1035614) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
PubChem CID1035614
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Nameethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C19H15BrN2O3S/c1-2-24-19(23)16-15(13-8-9-14(20)26-13)12(10-21)18(22)25-17(16)11-6-4-3-5-7-11/h3-9,15H,2,22H2,1H3/t15-/m1/s1
InChIKeyMBRZVYFGTLVDNB-OAHLLOKOSA-N
XLogP4.29
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1068025
ethyl 6-amino-4-(5-bromothiophen-2-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3644617
methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1127433
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
CID 679389
ethyl (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 27543583
ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 3718744
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1017415
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate (CID 1035614) is ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1.
What is the InChIKey of ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is MBRZVYFGTLVDNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-2-24-19(23)16-15(13-8-9-14(20)26-13)12(10-21)18(22)25-17(16)11-6-4-3-5-7-11/h3-9,15H,2,22H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 431.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1035614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).