methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate

C27H30F3NO3S — CID 145137104

IUPACmethyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OC3CCCC3)cc1C(F)(F)F)n2C
InChIInChI=1S/C27H30F3NO3S/c1-31-21-15-22(26(32)33-2)35-25(21)23(16-8-4-3-5-9-16)24(31)19-13-12-18(14-20(19)27(28,29)30)34-17-10-6-7-11-17/h12-17H,3-11H2,1-2H3
InChIKeyVDORZISPKOUJBJ-UHFFFAOYSA-N
MW505.60 g/mol
LogP8.08
Rot. Bonds5

About methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate

methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 145137104) has the molecular formula C27H30F3NO3S and a molecular weight of 505.60 g/mol. Its IUPAC name is methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate
PubChem CID145137104
Molecular FormulaC27H30F3NO3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Namemethyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OC3CCCC3)cc1C(F)(F)F)n2C
InChIInChI=1S/C27H30F3NO3S/c1-31-21-15-22(26(32)33-2)35-25(21)23(16-8-4-3-5-9-16)24(31)19-13-12-18(14-20(19)27(28,29)30)34-17-10-6-7-11-17/h12-17H,3-11H2,1-2H3
InChIKeyVDORZISPKOUJBJ-UHFFFAOYSA-N
XLogP8.08
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

Methyl 4-(3-methoxybenzyl)-2-methyl-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 16011402
4-[2-(1,2-Dimethyl-5-methoxy-1H-indole-3-yl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methylthiophene-2-carbaldehyde
CID 72793432
6-Cyclohexyl-5-(4-methoxyphenyl)-4-(2-morpholino-2-oxo-ethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11190867
Methyl 2-ethyl-4-(3-methoxybenzyl)-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 45106326
6-Cyclohexyl-4-[2-[(1-isopropylpyrrolidin-3-yl)-methyl-amino]-2-oxo-ethyl]-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774013
3-[1-Methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
CID 24751506
5-[1-Methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]pentanoic acid
CID 24751779
3-[1-Ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
CID 24751922
4-(Carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031723
4-(Carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 69225335
4-Butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454179
6-Cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454183

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate (CID 145137104) is methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate is COC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OC3CCCC3)cc1C(F)(F)F)n2C.
What is the InChIKey of methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is VDORZISPKOUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO3S/c1-31-21-15-22(26(32)33-2)35-25(21)23(16-8-4-3-5-9-16)24(31)19-13-12-18(14-20(19)27(28,29)30)34-17-10-6-7-11-17/h12-17H,3-11H2,1-2H3.
What are the key properties of methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate?
methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 145137104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).