ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate

C20H18ClNO3S — CID 66747497

IUPACethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C2=CCOCC2)c(C#N)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-2-25-20(23)19-16(11-13-3-5-15(21)6-4-13)17(12-22)18(26-19)14-7-9-24-10-8-14/h3-7H,2,8-11H2,1H3
InChIKeyUVUYUPNXMRDDCP-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.84
Rot. Bonds5

About ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate

ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate (PubChem CID 66747497) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate
PubChem CID66747497
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Nameethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C2=CCOCC2)c(C#N)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-2-25-20(23)19-16(11-13-3-5-15(21)6-4-13)17(12-22)18(26-19)14-7-9-24-10-8-14/h3-7H,2,8-11H2,1H3
InChIKeyUVUYUPNXMRDDCP-UHFFFAOYSA-N
XLogP4.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate (CID 66747497) is ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(C2=CCOCC2)c(C#N)c1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate?
The InChIKey is UVUYUPNXMRDDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-2-25-20(23)19-16(11-13-3-5-15(21)6-4-13)17(12-22)18(26-19)14-7-9-24-10-8-14/h3-7H,2,8-11H2,1H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate?
ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methyl]-4-cyano-5-(3,6-dihydro-2H-pyran-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 66747497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).