2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid

C12H19NO5S2 — CID 6426850

IUPAC2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
SMILESCOCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)csc1C
InChIInChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
InChIKeyYMYKMSAZEZQEER-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.62
Rot. Bonds6

About 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid

2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid (PubChem CID 6426850) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
PubChem CID6426850
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
SMILESCOCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)csc1C
InChIInChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
InChIKeyYMYKMSAZEZQEER-UHFFFAOYSA-N
XLogP1.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 137381087
2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
CID 139597015
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 122590288
methyl (2S)-2-[(2,4-dimethylthiophen-3-yl)-(2-hydroxyacetyl)amino]propanoate
CID 22827701
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 67384399
N-(2,4-dimethylthiophen-3-yl)-N-(2-methoxypropyl)acetamide
CID 70146312
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
CID 121485175
2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 102092432
2-(hydroxymethyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylthiophene-3-sulfonamide
CID 102749841
2-amino-N-(2,4-dimethylthiophen-3-yl)acetohydrazide
CID 86096848
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821
3-[2-[ethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486550

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid (CID 6426850) is 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid is COCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)csc1C.
What is the InChIKey of 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid?
The InChIKey is YMYKMSAZEZQEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17).
What are the key properties of 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid?
2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid has a molecular weight of 321.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 6426850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).