ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate

C21H24O3S — CID 142928704

IUPACethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate
SMILESCC.COC(=O)c1ccc(-c2ccc(OCC3=CCCC=C3)cc2)s1
InChIInChI=1S/C19H18O3S.C2H6/c1-21-19(20)18-12-11-17(23-18)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14;1-2/h3,5-12H,2,4,13H2,1H3;1-2H3
InChIKeyUYDBYNOIGIHVOQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.88
Rot. Bonds5

About ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate

ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate (PubChem CID 142928704) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate
PubChem CID142928704
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Nameethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate
SMILESCC.COC(=O)c1ccc(-c2ccc(OCC3=CCCC=C3)cc2)s1
InChIInChI=1S/C19H18O3S.C2H6/c1-21-19(20)18-12-11-17(23-18)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14;1-2/h3,5-12H,2,4,13H2,1H3;1-2H3
InChIKeyUYDBYNOIGIHVOQ-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate (CID 142928704) is ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate is CC.COC(=O)c1ccc(-c2ccc(OCC3=CCCC=C3)cc2)s1.
What is the InChIKey of ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate?
The InChIKey is UYDBYNOIGIHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S.C2H6/c1-21-19(20)18-12-11-17(23-18)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14;1-2/h3,5-12H,2,4,13H2,1H3;1-2H3.
What are the key properties of ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate?
ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 142928704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).