1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid

C12H16N2O3S — CID 106005643

IUPAC1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C12H16N2O3S/c1-2-9-3-4-10(18-9)5-13-12(17)14-6-8(7-14)11(15)16/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyHDPGGSAGDXOMSI-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.54
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid

1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid (PubChem CID 106005643) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
PubChem CID106005643
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CC(C(=O)O)C2)s1
InChIInChI=1S/C12H16N2O3S/c1-2-9-3-4-10(18-9)5-13-12(17)14-6-8(7-14)11(15)16/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyHDPGGSAGDXOMSI-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethylthiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106005646
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 106005540
1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106005542
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106005669
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106005432
N-[(5-ethylthiophen-2-yl)methyl]-4-(sulfamoylmethyl)piperidine-1-carboxamide
CID 119051482
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433
6-[(5-ethylthiophen-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103822739
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
1-amino-N-[(5-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 103809198

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid (CID 106005643) is 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid is CCc1ccc(CNC(=O)N2CC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid?
The InChIKey is HDPGGSAGDXOMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-9-3-4-10(18-9)5-13-12(17)14-6-8(7-14)11(15)16/h3-4,8H,2,5-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 106005643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).