3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid

C12H12ClNO4S — CID 77058617

IUPAC3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)s1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H12ClNO4S/c13-9-3-1-8(19-9)2-4-10(15)14-12(11(16)17)5-6-18-7-12/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyMMXAPQWUNVGSKY-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.77
Rot. Bonds4

About 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid

3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid (PubChem CID 77058617) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
PubChem CID77058617
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)s1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H12ClNO4S/c13-9-3-1-8(19-9)2-4-10(15)14-12(11(16)17)5-6-18-7-12/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyMMXAPQWUNVGSKY-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621215
(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621148
3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058623
3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058566
3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64890946
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291461
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037425
3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
CID 79194152
3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890600
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
(3R)-3-(methylamino)oxolane-3-carboxylic acid
CID 95380076

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid (CID 77058617) is 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid is O=C(C=Cc1ccc(Cl)s1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The InChIKey is MMXAPQWUNVGSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c13-9-3-1-8(19-9)2-4-10(15)14-12(11(16)17)5-6-18-7-12/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid has a molecular weight of 301.75 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 77058617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).