[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C16H16N2O4S2 — CID 9415076

IUPAC[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2SCC(N)=O)s1
InChIInChI=1S/C16H16N2O4S2/c1-10-6-7-13(24-10)16(21)22-8-15(20)18-11-4-2-3-5-12(11)23-9-14(17)19/h2-7H,8-9H2,1H3,(H2,17,19)(H,18,20)
InChIKeyNDYVHGKQTQDUES-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.43
Rot. Bonds7

About [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 9415076) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID9415076
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2SCC(N)=O)s1
InChIInChI=1S/C16H16N2O4S2/c1-10-6-7-13(24-10)16(21)22-8-15(20)18-11-4-2-3-5-12(11)23-9-14(17)19/h2-7H,8-9H2,1H3,(H2,17,19)(H,18,20)
InChIKeyNDYVHGKQTQDUES-UHFFFAOYSA-N
XLogP2.43
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2335919
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640252
2-[2-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]sulfanylacetamide
CID 27015578
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
methyl 3-[[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55480491
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502981
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505403
[2-(2-acetylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123172

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 9415076) is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2ccccc2SCC(N)=O)s1.
What is the InChIKey of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is NDYVHGKQTQDUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-10-6-7-13(24-10)16(21)22-8-15(20)18-11-4-2-3-5-12(11)23-9-14(17)19/h2-7H,8-9H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 9415076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).