ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate

C26H32N4O5S — CID 3921935

IUPACethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1CC
InChIInChI=1S/C26H32N4O5S/c1-5-30-24(19-9-13-21(34-4)14-10-19)23(18-7-11-20(33-3)12-8-18)29-26(30)36-16-15-27-25(32)28-17-22(31)35-6-2/h7-14H,5-6,15-17H2,1-4H3,(H2,27,28,32)
InChIKeySUOZNZOCOHAGHZ-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.21
Rot. Bonds12

About ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate

ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate (PubChem CID 3921935) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate
PubChem CID3921935
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Nameethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1CC
InChIInChI=1S/C26H32N4O5S/c1-5-30-24(19-9-13-21(34-4)14-10-19)23(18-7-11-20(33-3)12-8-18)29-26(30)36-16-15-27-25(32)28-17-22(31)35-6-2/h7-14H,5-6,15-17H2,1-4H3,(H2,27,28,32)
InChIKeySUOZNZOCOHAGHZ-UHFFFAOYSA-N
XLogP4.21
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea
CID 4001851
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
CID 42657911
N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
CID 4588239
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4236781
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-cyclopentylpropanamide
CID 3984603
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
N-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 4566754
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
CID 3625791
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
CID 4543196
N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate (CID 3921935) is ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1CC.
What is the InChIKey of ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate?
The InChIKey is SUOZNZOCOHAGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-5-30-24(19-9-13-21(34-4)14-10-19)23(18-7-11-20(33-3)12-8-18)29-26(30)36-16-15-27-25(32)28-17-22(31)35-6-2/h7-14H,5-6,15-17H2,1-4H3,(H2,27,28,32).
What are the key properties of ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate?
ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate has a molecular weight of 512.63 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate is sourced from PubChem (CID 3921935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).