(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid

C11H13NO4S2 — CID 124596091

IUPAC(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCOc1ccsc1C(=O)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C11H13NO4S2/c1-16-7-2-4-18-8(7)9(13)12-11(10(14)15)3-5-17-6-11/h2,4H,3,5-6H2,1H3,(H,12,13)(H,14,15)/t11-/m1/s1
InChIKeyXDKQWIUBPKZRIN-LLVKDONJSA-N
MW287.36 g/mol
LogP1.45
Rot. Bonds4

About (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid

(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 124596091) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID124596091
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCOc1ccsc1C(=O)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C11H13NO4S2/c1-16-7-2-4-18-8(7)9(13)12-11(10(14)15)3-5-17-6-11/h2,4H,3,5-6H2,1H3,(H,12,13)(H,14,15)/t11-/m1/s1
InChIKeyXDKQWIUBPKZRIN-LLVKDONJSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-1-[(3-methoxythiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 81118011
(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid
CID 125147917
N-[1-(hydroxymethyl)cyclohexyl]-3-methoxythiophene-2-carboxamide
CID 81122084
1-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341633
N-carbamoyl-3-methoxythiophene-2-carboxamide
CID 81128193
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
3-[(2,6-difluoro-3-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 82815142
3-[3-(4-methoxyphenyl)prop-2-enoylamino]thiolane-3-carboxylic acid
CID 76914780
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
CID 114036622
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methoxythiophene-2-carboxamide
CID 112699709

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid (CID 124596091) is (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid is COc1ccsc1C(=O)N[C@]1(C(=O)O)CCSC1.
What is the InChIKey of (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is XDKQWIUBPKZRIN-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-16-7-2-4-18-8(7)9(13)12-11(10(14)15)3-5-17-6-11/h2,4H,3,5-6H2,1H3,(H,12,13)(H,14,15)/t11-/m1/s1.
What are the key properties of (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid?
(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 124596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).