4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid

C14H20N2O4S — CID 115292955

IUPAC4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCCN(Cc1cccs1)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O4S/c1-2-16(10-11-4-3-9-21-11)13(19)15-14(12(17)18)5-7-20-8-6-14/h3-4,9H,2,5-8,10H2,1H3,(H,15,19)(H,17,18)
InChIKeyZUDWYDFDXONOSM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.91
Rot. Bonds5

About 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid

4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 115292955) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID115292955
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCCN(Cc1cccs1)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O4S/c1-2-16(10-11-4-3-9-21-11)13(19)15-14(12(17)18)5-7-20-8-6-14/h3-4,9H,2,5-8,10H2,1H3,(H,15,19)(H,17,18)
InChIKeyZUDWYDFDXONOSM-UHFFFAOYSA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61449689
1-ethyl-3-[(1-phenylcyclobutyl)methyl]-1-(thiophen-2-ylmethyl)urea
CID 52547445
4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440346
1-ethyl-3-(oxolan-3-yl)-1-(thiophen-2-ylmethyl)urea
CID 113322013
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437379
3-(1-adamantyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 6624810
1-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81155694
5-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62966393
(2S)-2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 61437777
1,3-diethyl-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 116654591
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 115292955) is 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid is CCN(Cc1cccs1)C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is ZUDWYDFDXONOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-16(10-11-4-3-9-21-11)13(19)15-14(12(17)18)5-7-20-8-6-14/h3-4,9H,2,5-8,10H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).