ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

C20H21N3O4S2 — CID 1265206

IUPACethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-3-27-19(26)13-6-8-14(9-7-13)21-17(24)11-16-18(25)22(2)20(28)23(16)12-15-5-4-10-29-15/h4-10,16H,3,11-12H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyAJFBCUFBSOQSIS-MRXNPFEDSA-N
MW431.54 g/mol
LogP2.88
Rot. Bonds7

About ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 1265206) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID1265206
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-3-27-19(26)13-6-8-14(9-7-13)21-17(24)11-16-18(25)22(2)20(28)23(16)12-15-5-4-10-29-15/h4-10,16H,3,11-12H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyAJFBCUFBSOQSIS-MRXNPFEDSA-N
XLogP2.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.88
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

4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296034
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 53297130
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 40783995
methyl 4-[[2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1141372
ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40877917
ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4138871
methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 23740522
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822
methyl 4-[[2-[(4S)-1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 40774488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 1265206) is ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2cccs2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is AJFBCUFBSOQSIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-3-27-19(26)13-6-8-14(9-7-13)21-17(24)11-16-18(25)22(2)20(28)23(16)12-15-5-4-10-29-15/h4-10,16H,3,11-12H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 431.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1265206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).