4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid

C10H10O4S — CID 170500463

IUPAC4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid
SMILESCOC(=O)CC=Cc1cscc1C(=O)O
InChIInChI=1S/C10H10O4S/c1-14-9(11)4-2-3-7-5-15-6-8(7)10(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyVSUCMOAKBCGIHT-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.02
Rot. Bonds4

About 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid

4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid (PubChem CID 170500463) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid
PubChem CID170500463
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid
SMILESCOC(=O)CC=Cc1cscc1C(=O)O
InChIInChI=1S/C10H10O4S/c1-14-9(11)4-2-3-7-5-15-6-8(7)10(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyVSUCMOAKBCGIHT-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
4-(2-methoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 14326173
2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170501228
3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170500957
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate
CID 12065677
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
CID 170500825
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid
CID 170500503

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid (CID 170500463) is 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid is COC(=O)CC=Cc1cscc1C(=O)O.
What is the InChIKey of 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
The InChIKey is VSUCMOAKBCGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-14-9(11)4-2-3-7-5-15-6-8(7)10(12)13/h2-3,5-6H,4H2,1H3,(H,12,13).
What are the key properties of 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid?
4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid has a molecular weight of 226.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 170500463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).