diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate

C18H21NO4S2 — CID 10339685

IUPACdiethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Sc1ccccc1N)c1cccs1
InChIInChI=1S/C18H21NO4S2/c1-3-22-17(20)15(18(21)23-4-2)16(14-10-7-11-24-14)25-13-9-6-5-8-12(13)19/h5-11,15-16H,3-4,19H2,1-2H3
InChIKeyPWOIATDQBARIRS-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.91
Rot. Bonds8

About diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate

diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate (PubChem CID 10339685) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate
PubChem CID10339685
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Namediethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Sc1ccccc1N)c1cccs1
InChIInChI=1S/C18H21NO4S2/c1-3-22-17(20)15(18(21)23-4-2)16(14-10-7-11-24-14)25-13-9-6-5-8-12(13)19/h5-11,15-16H,3-4,19H2,1-2H3
InChIKeyPWOIATDQBARIRS-UHFFFAOYSA-N
XLogP3.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
Diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate
CID 12878946
Ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]cyclobutane-1-carboxylate
CID 68371183
6-(2-Aminophenyl)sulfanyl-6-(5-decylthiophen-2-yl)hexanoic acid
CID 70413138
aniline;methyl 2-thiophen-2-yl-3H-thiophene-2-carboxylate
CID 174514294
ethyl (1S,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091966
ethyl (1R,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091967
ethyl (1S,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091968
ethyl (1R,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091969
ethyl (1S,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 2141823
ethyl (1R,6S)-4-[4-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 2141826

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate (CID 10339685) is diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Sc1ccccc1N)c1cccs1.
What is the InChIKey of diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate?
The InChIKey is PWOIATDQBARIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-3-22-17(20)15(18(21)23-4-2)16(14-10-7-11-24-14)25-13-9-6-5-8-12(13)19/h5-11,15-16H,3-4,19H2,1-2H3.
What are the key properties of diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate?
diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate has a molecular weight of 379.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate is sourced from PubChem (CID 10339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).