methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate

C24H27NO6S2 — CID 68540408

IUPACmethyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(C(=O)NCC3CCCCC3)ccc12
InChIInChI=1S/C24H27NO6S2/c1-3-30-18(26)13-31-19-21-20(33-22(19)24(28)29-2)16-10-9-15(11-17(16)32-21)23(27)25-12-14-7-5-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3,(H,25,27)
InChIKeyDPQRSTQYSCJSLG-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.15
Rot. Bonds8

About methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate

methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 68540408) has the molecular formula C24H27NO6S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID68540408
Molecular FormulaC24H27NO6S2
Molecular Weight489.62 g/mol
Exact Mass489.13
IUPAC Namemethyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(C(=O)NCC3CCCCC3)ccc12
InChIInChI=1S/C24H27NO6S2/c1-3-30-18(26)13-31-19-21-20(33-22(19)24(28)29-2)16-10-9-15(11-17(16)32-21)23(27)25-12-14-7-5-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3,(H,25,27)
InChIKeyDPQRSTQYSCJSLG-UHFFFAOYSA-N
XLogP5.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate (CID 68540408) is methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(C(=O)NCC3CCCCC3)ccc12.
What is the InChIKey of methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is DPQRSTQYSCJSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S2/c1-3-30-18(26)13-31-19-21-20(33-22(19)24(28)29-2)16-10-9-15(11-17(16)32-21)23(27)25-12-14-7-5-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3,(H,25,27).
What are the key properties of methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclohexylmethylcarbamoyl)-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 68540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).