3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid

C12H14ClNO4S2 — CID 64890946

IUPAC3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(CSCc1ccc(Cl)s1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H14ClNO4S2/c13-9-2-1-8(20-9)5-19-6-10(15)14-12(11(16)17)3-4-18-7-12/h1-2H,3-7H2,(H,14,15)(H,16,17)
InChIKeyJDQQBXNURXFELQ-UHFFFAOYSA-N
MW335.83 g/mol
LogP1.99
Rot. Bonds6

About 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid

3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 64890946) has the molecular formula C12H14ClNO4S2 and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
PubChem CID64890946
Molecular FormulaC12H14ClNO4S2
Molecular Weight335.83 g/mol
Exact Mass335.01
IUPAC Name3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(CSCc1ccc(Cl)s1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H14ClNO4S2/c13-9-2-1-8(20-9)5-19-6-10(15)14-12(11(16)17)3-4-18-7-12/h1-2H,3-7H2,(H,14,15)(H,16,17)
InChIKeyJDQQBXNURXFELQ-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79039019
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-[[2-(4-chlorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890600
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64889000
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058617
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[1-(hydroxymethyl)-4-methylcyclohexyl]acetamide
CID 62527359
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890580
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid (CID 64890946) is 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid is O=C(CSCc1ccc(Cl)s1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is JDQQBXNURXFELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S2/c13-9-2-1-8(20-9)5-19-6-10(15)14-12(11(16)17)3-4-18-7-12/h1-2H,3-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 335.83 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64890946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).