ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate

C20H24N2O3S3 — CID 16530589

IUPACethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSC(=S)N(CC)CC
InChIInChI=1S/C20H24N2O3S3/c1-4-22(5-2)20(26)27-13-17(23)21-15-12-16(14-10-8-7-9-11-14)28-18(15)19(24)25-6-3/h7-12H,4-6,13H2,1-3H3,(H,21,23)
InChIKeyRAOSRUWGWXWGSG-UHFFFAOYSA-N
MW436.62 g/mol
LogP4.89
Rot. Bonds8

About ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 16530589) has the molecular formula C20H24N2O3S3 and a molecular weight of 436.62 g/mol. Its IUPAC name is ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID16530589
Molecular FormulaC20H24N2O3S3
Molecular Weight436.62 g/mol
Exact Mass436.09
IUPAC Nameethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSC(=S)N(CC)CC
InChIInChI=1S/C20H24N2O3S3/c1-4-22(5-2)20(26)27-13-17(23)21-15-12-16(14-10-8-7-9-11-14)28-18(15)19(24)25-6-3/h7-12H,4-6,13H2,1-3H3,(H,21,23)
InChIKeyRAOSRUWGWXWGSG-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2120556
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
CID 41324904
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 3-[[2-[cyclopropyl(2-hydroxyethyl)amino]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 60509873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 16530589) is ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSC(=S)N(CC)CC.
What is the InChIKey of ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is RAOSRUWGWXWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S3/c1-4-22(5-2)20(26)27-13-17(23)21-15-12-16(14-10-8-7-9-11-14)28-18(15)19(24)25-6-3/h7-12H,4-6,13H2,1-3H3,(H,21,23).
What are the key properties of ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 436.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 16530589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).