methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate

C26H32N2O6S2 — CID 68547768

IUPACmethyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCNC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)OCC)c(C(=O)OC)sc12
InChIInChI=1S/C26H32N2O6S2/c1-4-27-26(31)28(14-16-10-7-6-8-11-16)18-13-9-12-17-21(18)35-23-20(34-15-19(29)33-5-2)24(25(30)32-3)36-22(17)23/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3,(H,27,31)
InChIKeyOGCCIXZPXMLCPQ-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.96
Rot. Bonds9

About methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate

methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 68547768) has the molecular formula C26H32N2O6S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID68547768
Molecular FormulaC26H32N2O6S2
Molecular Weight532.68 g/mol
Exact Mass532.17
IUPAC Namemethyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCNC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)OCC)c(C(=O)OC)sc12
InChIInChI=1S/C26H32N2O6S2/c1-4-27-26(31)28(14-16-10-7-6-8-11-16)18-13-9-12-17-21(18)35-23-20(34-15-19(29)33-5-2)24(25(30)32-3)36-22(17)23/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3,(H,27,31)
InChIKeyOGCCIXZPXMLCPQ-UHFFFAOYSA-N
XLogP5.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

3-(carboxymethoxy)-5-[cyclohexyl(methyl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
CID 68546407
methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
CID 68833538
methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 68833534
2-[5-[3-[cyclohexylmethyl(4-methylpentanoyl)amino]phenyl]-2-methoxycarbonyl-4-methylthiophen-3-yl]oxyacetic acid
CID 68834113
ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
CID 86629914
6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
CID 68546606
methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835269
methyl 4-bromo-5-[3-[ethylcarbamoyl-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68837018
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840
methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834627
methyl 4-bromo-5-[3-[cyclohexylmethyl(phenylcarbamoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68836357
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835661

Frequently Asked Questions

What is the IUPAC name of methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate (CID 68547768) is methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate is CCNC(=O)N(CC1CCCCC1)c1cccc2c1sc1c(OCC(=O)OCC)c(C(=O)OC)sc12.
What is the InChIKey of methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is OGCCIXZPXMLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S2/c1-4-27-26(31)28(14-16-10-7-6-8-11-16)18-13-9-12-17-21(18)35-23-20(34-15-19(29)33-5-2)24(25(30)32-3)36-22(17)23/h9,12-13,16H,4-8,10-11,14-15H2,1-3H3,(H,27,31).
What are the key properties of methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 68547768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).