1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone

C56H56N2O4S2 — CID 162138124

IUPAC1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C28H29NO2S.C28H27NO2S/c2*1-19(30)25-17-24-28(32-25)26(21-11-7-4-8-12-21)27(29(24)2)22-13-15-23(16-14-22)31-18-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18H2,1-2H3;3,5-7,9-11,13-17,21H,4,8,12,18H2,1-2H3
InChIKeyZJOGJAVLNSAKGF-UHFFFAOYSA-N
MW885.21 g/mol
LogP15.25
Rot. Bonds12

About 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone

1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone (PubChem CID 162138124) has the molecular formula C56H56N2O4S2 and a molecular weight of 885.21 g/mol. Its IUPAC name is 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
PubChem CID162138124
Molecular FormulaC56H56N2O4S2
Molecular Weight885.21 g/mol
Exact Mass884.37
IUPAC Name1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C28H29NO2S.C28H27NO2S/c2*1-19(30)25-17-24-28(32-25)26(21-11-7-4-8-12-21)27(29(24)2)22-13-15-23(16-14-22)31-18-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18H2,1-2H3;3,5-7,9-11,13-17,21H,4,8,12,18H2,1-2H3
InChIKeyZJOGJAVLNSAKGF-UHFFFAOYSA-N
XLogP15.25
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.21
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone with MolForge

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Related Compounds

6-Cyclohexyl-4-methyl-5-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11239190
5-[7-Tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde
CID 118713193
[6-(Diethylamino)-9-[2-[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 71508605
Methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate
CID 145137104
1-[4-Butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one
CID 145137128
1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline
CID 145137223
1-Ethyl-2-[2-[1-ethyl-5-(4-methoxyphenyl)-3-methylpyrrol-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylpyrrole;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylfuran-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylfuran;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene;2-[3,3,4,4,5,5-hexafluoro-2-[5-(5-methoxythiophen-2-yl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 160553300
(4-Cyano-3,5-difluorophenyl) 11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-4-carboxylate
CID 172624836
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
ethyl 5-(4-benzyloxyphenyl)-6-cyclohex-2-enyl-4-methyl-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 11155669
6-Cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid;dihydrochloride
CID 11193323
6-Cyclohexyl-4-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11193324

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone (CID 162138124) is 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone is CC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.CC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.
What is the InChIKey of 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
The InChIKey is ZJOGJAVLNSAKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2S.C28H27NO2S/c2*1-19(30)25-17-24-28(32-25)26(21-11-7-4-8-12-21)27(29(24)2)22-13-15-23(16-14-22)31-18-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21H,4,7-8,11-12,18H2,1-2H3;3,5-7,9-11,13-17,21H,4,8,12,18H2,1-2H3.
What are the key properties of 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone?
1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone has a molecular weight of 885.21 g/mol, XLogP of 15.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone is sourced from PubChem (CID 162138124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).