4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid

C11H12ClNO4S — CID 80644457

IUPAC4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1sccc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-11(10(15)16)5-17-4-7(11)13-9(14)8-6(12)2-3-18-8/h2-3,7H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyPHWQDFLDTPCTJQ-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.62
Rot. Bonds3

About 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 80644457) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID80644457
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)c1sccc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-11(10(15)16)5-17-4-7(11)13-9(14)8-6(12)2-3-18-8/h2-3,7H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyPHWQDFLDTPCTJQ-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-amino-3-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249336
4-[(4-bromo-2-chlorobenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66255482
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
3-methyl-4-(1,3-thiazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 66257204
4-[(5-fluoropyridine-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 104638322
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 81323538
3-methyl-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66250152
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250277
4-[(3-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 80644088
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid (CID 80644457) is 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)c1sccc1Cl.
What is the InChIKey of 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is PHWQDFLDTPCTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-11(10(15)16)5-17-4-7(11)13-9(14)8-6(12)2-3-18-8/h2-3,7H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 289.74 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 80644457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).