methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate

C28H30N2O7S3 — CID 68548492

IUPACmethyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(N(C3CCNCC3)S(=O)(=O)Cc3ccccc3)ccc12
InChIInChI=1S/C28H30N2O7S3/c1-3-36-23(31)16-37-24-26-25(39-27(24)28(32)35-2)21-10-9-20(15-22(21)38-26)30(19-11-13-29-14-12-19)40(33,34)17-18-7-5-4-6-8-18/h4-10,15,19,29H,3,11-14,16-17H2,1-2H3
InChIKeyGNEXKTAUVMVKSS-UHFFFAOYSA-N
MW602.76 g/mol
LogP4.93
Rot. Bonds10

About methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate

methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 68548492) has the molecular formula C28H30N2O7S3 and a molecular weight of 602.76 g/mol. Its IUPAC name is methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID68548492
Molecular FormulaC28H30N2O7S3
Molecular Weight602.76 g/mol
Exact Mass602.12
IUPAC Namemethyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(N(C3CCNCC3)S(=O)(=O)Cc3ccccc3)ccc12
InChIInChI=1S/C28H30N2O7S3/c1-3-36-23(31)16-37-24-26-25(39-27(24)28(32)35-2)21-10-9-20(15-22(21)38-26)30(19-11-13-29-14-12-19)40(33,34)17-18-7-5-4-6-8-18/h4-10,15,19,29H,3,11-14,16-17H2,1-2H3
InChIKeyGNEXKTAUVMVKSS-UHFFFAOYSA-N
XLogP4.93
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
CID 68546606
5-[3-[benzylsulfonyl(piperidin-4-yl)amino]phenyl]-4-chloro-3-(2-cyclohexyloxy-2-oxoethoxy)thiophene-2-carboxylic acid
CID 68838826
methyl 5-[3-[cyclohexyl(methyl)amino]phenyl]-3-(2-ethoxy-2-oxoethoxy)-4-methylthiophene-2-carboxylate
CID 68833538
methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate
CID 68542571
methyl 5-[cyclohexylmethyl(ethylcarbamoyl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate
CID 68547768
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 146363001
methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate
CID 68920193
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
CID 68838784
methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 119976721
3-(carboxymethoxy)-6-[(1-ethylsulfonylpiperidin-4-yl)amino]thieno[3,2-b][1]benzothiole-2-carboxylic acid
CID 11698958
methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 119976720

Frequently Asked Questions

What is the IUPAC name of methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate (CID 68548492) is methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(N(C3CCNCC3)S(=O)(=O)Cc3ccccc3)ccc12.
What is the InChIKey of methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is GNEXKTAUVMVKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S3/c1-3-36-23(31)16-37-24-26-25(39-27(24)28(32)35-2)21-10-9-20(15-22(21)38-26)30(19-11-13-29-14-12-19)40(33,34)17-18-7-5-4-6-8-18/h4-10,15,19,29H,3,11-14,16-17H2,1-2H3.
What are the key properties of methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate?
methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 602.76 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[benzylsulfonyl(piperidin-4-yl)amino]-3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 68548492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).