ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate

C18H20N2O3S3 — CID 2195901

IUPACethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=S)NC(=O)CSc1ccccc1
InChIInChI=1S/C18H20N2O3S3/c1-3-12-10-14(17(22)23-4-2)16(26-12)20-18(24)19-15(21)11-25-13-8-6-5-7-9-13/h5-10H,3-4,11H2,1-2H3,(H2,19,20,21,24)
InChIKeyGUJBZVSRQXDHAY-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.09
Rot. Bonds7

About ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2195901) has the molecular formula C18H20N2O3S3 and a molecular weight of 408.57 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2195901
Molecular FormulaC18H20N2O3S3
Molecular Weight408.57 g/mol
Exact Mass408.06
IUPAC Nameethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=S)NC(=O)CSc1ccccc1
InChIInChI=1S/C18H20N2O3S3/c1-3-12-10-14(17(22)23-4-2)16(26-12)20-18(24)19-15(21)11-25-13-8-6-5-7-9-13/h5-10H,3-4,11H2,1-2H3,(H2,19,20,21,24)
InChIKeyGUJBZVSRQXDHAY-UHFFFAOYSA-N
XLogP4.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-ethyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644060
ethyl 5-ethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2646912
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 2799317
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl 5-ethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7696881
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate (CID 2195901) is ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=S)NC(=O)CSc1ccccc1.
What is the InChIKey of ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is GUJBZVSRQXDHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S3/c1-3-12-10-14(17(22)23-4-2)16(26-12)20-18(24)19-15(21)11-25-13-8-6-5-7-9-13/h5-10H,3-4,11H2,1-2H3,(H2,19,20,21,24).
What are the key properties of ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2195901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).