2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid

C12H13Cl2NO4S — CID 119211309

IUPAC2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Cl)sc1Cl)C1CCOCC1
InChIInChI=1S/C12H13Cl2NO4S/c13-9-5-8(11(14)20-9)12(18)15(6-10(16)17)7-1-3-19-4-2-7/h5,7H,1-4,6H2,(H,16,17)
InChIKeyGEISBVLQUUICQV-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.76
Rot. Bonds4

About 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid

2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 119211309) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid
PubChem CID119211309
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Cl)sc1Cl)C1CCOCC1
InChIInChI=1S/C12H13Cl2NO4S/c13-9-5-8(11(14)20-9)12(18)15(6-10(16)17)7-1-3-19-4-2-7/h5,7H,1-4,6H2,(H,16,17)
InChIKeyGEISBVLQUUICQV-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103804265
(2,5-Dichlorothiophen-3-yl)-[3-(2-hydroxyethyl)thiomorpholin-4-yl]methanone
CID 71846986
Ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 47069930
(2,5-Dichlorothiophen-3-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 47163102
Ethyl 1-(2,5-dichlorothiophene-3-carbonyl)piperidine-4-carboxylate
CID 78803981
Methyl 2-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]acetate
CID 78882877
ethyl (2R)-2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 94201025
ethyl (2S)-2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 94201026
(2,5-dichlorothiophen-3-yl)-[(3S)-3-(2-hydroxyethyl)thiomorpholin-4-yl]methanone
CID 97010366
(2,5-dichlorothiophen-3-yl)-[(3R)-3-(2-hydroxyethyl)thiomorpholin-4-yl]methanone
CID 97010367
2,5-dichloro-N-cyclobutyl-N-(2-hydroxyethyl)thiophene-3-carboxamide
CID 102684844
(2,5-Dichlorothiophen-3-yl)-morpholin-4-ylmethanone
CID 103602517

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid (CID 119211309) is 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1cc(Cl)sc1Cl)C1CCOCC1.
What is the InChIKey of 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is GEISBVLQUUICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c13-9-5-8(11(14)20-9)12(18)15(6-10(16)17)7-1-3-19-4-2-7/h5,7H,1-4,6H2,(H,16,17).
What are the key properties of 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid?
2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 338.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).