ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

C25H27NO4S2 — CID 10552280

IUPACethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(N)=S)c1ccccc1C
InChIInChI=1S/C25H27NO4S2/c1-3-28-24(27)11-10-22(20-7-5-4-6-17(20)2)30-23-14-19(8-9-21(23)25(26)31)29-15-18-12-13-32-16-18/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3,(H2,26,31)
InChIKeyVUWHSBFPZOHJHF-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.73
Rot. Bonds11

About ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (PubChem CID 10552280) has the molecular formula C25H27NO4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
PubChem CID10552280
Molecular FormulaC25H27NO4S2
Molecular Weight469.63 g/mol
Exact Mass469.14
IUPAC Nameethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(N)=S)c1ccccc1C
InChIInChI=1S/C25H27NO4S2/c1-3-28-24(27)11-10-22(20-7-5-4-6-17(20)2)30-23-14-19(8-9-21(23)25(26)31)29-15-18-12-13-32-16-18/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3,(H2,26,31)
InChIKeyVUWHSBFPZOHJHF-UHFFFAOYSA-N
XLogP5.73
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.73
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

(R)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 9953204
(S)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10669120
4-[2-Carbamoyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10693679
4-[2-Cyano-5-(3-thienylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010244
4-[3-(Thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10571971
4-(2-Methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 22010152
(RS)-4-(2-cyano-3-fluoro-5-(3-thienylmethoxy)phenoxy)-4-(2-methylphenyl) butanoic acid
CID 22010185
Ethyl 4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate
CID 53679100
ethyl (RS)-4-(2-cyano-3-fluoro-5-(3-thienylmethoxy)phenoxy)-4-(2-methylphenyl)butanoate
CID 54541796
(4S)-4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70226215
(4S)-4-(2-methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 88218648
4-(2-Methylphenyl)-4-[2-(1,1,2,2,2-pentafluoroethyl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoate
CID 22010349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (CID 10552280) is ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is CCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(N)=S)c1ccccc1C.
What is the InChIKey of ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The InChIKey is VUWHSBFPZOHJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S2/c1-3-28-24(27)11-10-22(20-7-5-4-6-17(20)2)30-23-14-19(8-9-21(23)25(26)31)29-15-18-12-13-32-16-18/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3,(H2,26,31).
What are the key properties of ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate has a molecular weight of 469.63 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-carbamothioyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is sourced from PubChem (CID 10552280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).