5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid

C12H17NO4S — CID 103264882

IUPAC5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid
SMILESCC(NC1CCS(=O)CC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO4S/c1-8(10-2-3-11(17-10)12(14)15)13-9-4-6-18(16)7-5-9/h2-3,8-9,13H,4-7H2,1H3,(H,14,15)
InChIKeyZHHACQXIJBCAIW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.54
Rot. Bonds4

About 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid

5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid (PubChem CID 103264882) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid
PubChem CID103264882
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid
SMILESCC(NC1CCS(=O)CC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO4S/c1-8(10-2-3-11(17-10)12(14)15)13-9-4-6-18(16)7-5-9/h2-3,8-9,13H,4-7H2,1H3,(H,14,15)
InChIKeyZHHACQXIJBCAIW-UHFFFAOYSA-N
XLogP1.54
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[(3-ethylcyclohexyl)amino]ethyl]furan-2-carboxylic acid
CID 103253786
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103235385
5-[1-(cyclopentylmethylamino)ethyl]furan-2-carboxylic acid
CID 103237753
5-[1-(2,2-dicyclopropylethylamino)ethyl]furan-2-carboxylic acid
CID 103254915
N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81349741
methyl 5-[1-[(4-carbamoylcyclohexyl)amino]ethyl]furan-2-carboxylate
CID 103242653
5-[1-(1-cyclohexylpropylamino)ethyl]furan-2-carboxylic acid
CID 103249989
5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]furan-2-carboxylic acid
CID 103251539
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
5-[1-[(1-methylcyclopropyl)amino]ethyl]furan-2-carboxylic acid
CID 103264000
1-[4-[1-(5-methylfuran-2-yl)ethylamino]piperidin-1-yl]ethanone
CID 43224710

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid (CID 103264882) is 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid is CC(NC1CCS(=O)CC1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid?
The InChIKey is ZHHACQXIJBCAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(10-2-3-11(17-10)12(14)15)13-9-4-6-18(16)7-5-9/h2-3,8-9,13H,4-7H2,1H3,(H,14,15).
What are the key properties of 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid?
5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1-oxothian-4-yl)amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103264882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).