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

C14H21NO5S2 — CID 139597015

IUPAC2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
SMILESCOCC(C)N(C(=O)CS(=O)CC(=O)O)c1c(C)csc1C
InChIInChI=1S/C14H21NO5S2/c1-9-6-21-11(3)14(9)15(10(2)5-20-4)12(16)7-22(19)8-13(17)18/h6,10H,5,7-8H2,1-4H3,(H,17,18)
InChIKeyRZFZJWSRFOHTAL-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.57
Rot. Bonds8

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

2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid (PubChem CID 139597015) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
PubChem CID139597015
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid
SMILESCOCC(C)N(C(=O)CS(=O)CC(=O)O)c1c(C)csc1C
InChIInChI=1S/C14H21NO5S2/c1-9-6-21-11(3)14(9)15(10(2)5-20-4)12(16)7-22(19)8-13(17)18/h6,10H,5,7-8H2,1-4H3,(H,17,18)
InChIKeyRZFZJWSRFOHTAL-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 137381087
2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid
CID 6426850
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
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
2-[2-[1-methoxypropan-2-yl(methyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80575301
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;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 121485207
3-[2-[ethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486550
5-[1-methoxypropan-2-yl(methyl)amino]-5-oxopentanoic acid
CID 60949459
2-amino-N-(2,4-dimethylthiophen-3-yl)acetohydrazide
CID 86096848
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 107112082
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid?
The IUPAC name of 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid (CID 139597015) is 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid.
What is the SMILES notation for 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid?
The canonical SMILES for 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid is COCC(C)N(C(=O)CS(=O)CC(=O)O)c1c(C)csc1C.
What is the InChIKey of 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid?
The InChIKey is RZFZJWSRFOHTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-9-6-21-11(3)14(9)15(10(2)5-20-4)12(16)7-22(19)8-13(17)18/h6,10H,5,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid?
2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid has a molecular weight of 347.46 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethyl]sulfinylacetic acid is sourced from PubChem (CID 139597015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).