2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C12H17NO3S2 — CID 104569421

IUPAC2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1cc(C(C)NC(=O)CSCC(=O)O)c(C)s1
InChIInChI=1S/C12H17NO3S2/c1-7-4-10(9(3)18-7)8(2)13-11(14)5-17-6-12(15)16/h4,8H,5-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNUNVVWTUQSWPCP-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569421) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569421
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1cc(C(C)NC(=O)CSCC(=O)O)c(C)s1
InChIInChI=1S/C12H17NO3S2/c1-7-4-10(9(3)18-7)8(2)13-11(14)5-17-6-12(15)16/h4,8H,5-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNUNVVWTUQSWPCP-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113222453
2-(cyclopropylmethylamino)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]acetamide
CID 60866013
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]butanamide
CID 47297770
5-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pentanamide
CID 107908544
2-(2-aminoethoxy)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]acetamide
CID 79473033
3-(dimethylsulfamoyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 75514559
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826866
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569421) is 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is Cc1cc(C(C)NC(=O)CSCC(=O)O)c(C)s1.
What is the InChIKey of 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NUNVVWTUQSWPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-7-4-10(9(3)18-7)8(2)13-11(14)5-17-6-12(15)16/h4,8H,5-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 287.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).