4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid

C13H14BrNO4S — CID 77120007

IUPAC4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C13H14BrNO4S/c1-13(12(17)18)7-19-6-9(13)15-11(16)5-3-8-2-4-10(14)20-8/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDITQICNBKFICFW-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.13
Rot. Bonds4

About 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid

4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 77120007) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID77120007
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC Name4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C13H14BrNO4S/c1-13(12(17)18)7-19-6-9(13)15-11(16)5-3-8-2-4-10(14)20-8/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyDITQICNBKFICFW-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid (CID 77120007) is 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is DITQICNBKFICFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-13(12(17)18)7-19-6-9(13)15-11(16)5-3-8-2-4-10(14)20-8/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid?
4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 360.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 77120007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).