4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid

C13H18N2O3S2 — CID 82904884

IUPAC4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCN(Cc1cccs1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H18N2O3S2/c1-2-14(8-10-4-3-6-20-10)13(18)15-5-7-19-9-11(15)12(16)17/h3-4,6,11H,2,5,7-9H2,1H3,(H,16,17)
InChIKeyOSNDJICTFJAGNT-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.19
Rot. Bonds4

About 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904884) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904884
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCN(Cc1cccs1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H18N2O3S2/c1-2-14(8-10-4-3-6-20-10)13(18)15-5-7-19-9-11(15)12(16)17/h3-4,6,11H,2,5,7-9H2,1H3,(H,16,17)
InChIKeyOSNDJICTFJAGNT-UHFFFAOYSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 115578683
3-[ethyl(furan-2-ylmethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61420877
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[2-methoxyethyl(3-methoxypropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902111
1-[benzyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185364
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
1,3-diethyl-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 116654591
6-[ethyl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61437390
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 55097027
N-ethyl-2-piperazin-1-yl-N-(thiophen-2-ylmethyl)acetamide
CID 60939844
N-ethyl-N-(thiophen-2-ylmethyl)hexa-2,4-dienamide
CID 78802720
N-ethyl-2,2-diphenyl-N-(thiophen-2-ylmethyl)acetamide
CID 134014388

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904884) is 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid is CCN(Cc1cccs1)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is OSNDJICTFJAGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-2-14(8-10-4-3-6-20-10)13(18)15-5-7-19-9-11(15)12(16)17/h3-4,6,11H,2,5,7-9H2,1H3,(H,16,17).
What are the key properties of 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).