4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid

C14H20N2O4S — CID 66238560

IUPAC4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCc1cc(C(C)NC(=O)NC2COCC2C(=O)O)c(C)s1
InChIInChI=1S/C14H20N2O4S/c1-7-4-10(9(3)21-7)8(2)15-14(19)16-12-6-20-5-11(12)13(17)18/h4,8,11-12H,5-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyYRZBJIPNSRQIHC-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.82
Rot. Bonds4

About 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid

4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66238560) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66238560
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCc1cc(C(C)NC(=O)NC2COCC2C(=O)O)c(C)s1
InChIInChI=1S/C14H20N2O4S/c1-7-4-10(9(3)21-7)8(2)15-14(19)16-12-6-20-5-11(12)13(17)18/h4,8,11-12H,5-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyYRZBJIPNSRQIHC-UHFFFAOYSA-N
XLogP1.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238959
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974946
trans-(1S,2S)-2-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366725
4-(1-cyclopropylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66241338
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]oxolane-3-carboxylic acid
CID 66239563
methyl 4-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 94813602
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566505
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107826865
4-[(3,4-dimethylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240339

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 66238560) is 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is Cc1cc(C(C)NC(=O)NC2COCC2C(=O)O)c(C)s1.
What is the InChIKey of 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is YRZBJIPNSRQIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-7-4-10(9(3)21-7)8(2)15-14(19)16-12-6-20-5-11(12)13(17)18/h4,8,11-12H,5-6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66238560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).