4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate

C19H24BrNO4S — CID 67298537

IUPAC4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(Br)n2C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrNO4S/c1-19(2,3)25-18(23)21-12-10-13(17(22)24-4)26-15(12)14(16(21)20)11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyXGQCZEPDWWZGEX-UHFFFAOYSA-N
MW442.38 g/mol
LogP6.08
Rot. Bonds2

About 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate (PubChem CID 67298537) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate
PubChem CID67298537
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(Br)n2C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrNO4S/c1-19(2,3)25-18(23)21-12-10-13(17(22)24-4)26-15(12)14(16(21)20)11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3
InChIKeyXGQCZEPDWWZGEX-UHFFFAOYSA-N
XLogP6.08
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 123792658
methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11408757
17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 11635900
methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate
CID 11533512
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
methyl 17-cyclohexyl-5-ethoxy-8-methyl-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679061
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 70916315
methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate
CID 70874095
methyl 3-amino-5-cyclododecylthiophene-2-carboxylate
CID 123337713
[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
CID 59664971

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate (CID 67298537) is 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate is COC(=O)c1cc2c(s1)c(C1CCCCC1)c(Br)n2C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate?
The InChIKey is XGQCZEPDWWZGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c1-19(2,3)25-18(23)21-12-10-13(17(22)24-4)26-15(12)14(16(21)20)11-8-6-5-7-9-11/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate has a molecular weight of 442.38 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 67298537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).