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

C56H53NO4S2 — CID 160719284

IUPAC1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)C(C1C=CCCC1)=C(c1ccc(OCc3ccccc3)cc1)C2.CC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C28H27NO2S.C28H26O2S/c1-19(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;1-19(29)26-17-23-16-25(27(28(23)31-26)22-10-6-3-7-11-22)21-12-14-24(15-13-21)30-18-20-8-4-2-5-9-20/h3,5-7,9-11,13-17,21H,4,8,12,18H2,1-2H3;2,4-6,8-10,12-15,17,22H,3,7,11,16,18H2,1H3
InChIKeyRSWQYPWNEQAUDM-UHFFFAOYSA-N
MW868.18 g/mol
LogP14.86
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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone (PubChem CID 160719284) has the molecular formula C56H53NO4S2 and a molecular weight of 868.18 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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone
PubChem CID160719284
Molecular FormulaC56H53NO4S2
Molecular Weight868.18 g/mol
Exact Mass867.34
IUPAC Name1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)C(C1C=CCCC1)=C(c1ccc(OCc3ccccc3)cc1)C2.CC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C28H27NO2S.C28H26O2S/c1-19(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;1-19(29)26-17-23-16-25(27(28(23)31-26)22-10-6-3-7-11-22)21-12-14-24(15-13-21)30-18-20-8-4-2-5-9-20/h3,5-7,9-11,13-17,21H,4,8,12,18H2,1-2H3;2,4-6,8-10,12-15,17,22H,3,7,11,16,18H2,1H3
InChIKeyRSWQYPWNEQAUDM-UHFFFAOYSA-N
XLogP14.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.18
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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
[5-(4-Benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone
CID 127039113
(4-Benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone
CID 127040784
6-Cyclohexyl-4-(2-morpholino-2-oxo-ethyl)-5-(4-phenoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774010
Methyl 6-cyclohexyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylate
CID 145137104
Methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate
CID 145137127
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
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029

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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone (CID 160719284) is 1-[6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrol-2-yl]ethanone;1-[6-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone is CC(=O)c1cc2c(s1)C(C1C=CCCC1)=C(c1ccc(OCc3ccccc3)cc1)C2.CC(=O)c1cc2c(s1)c(C1C=CCCC1)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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone?
The InChIKey is RSWQYPWNEQAUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2S.C28H26O2S/c1-19(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;1-19(29)26-17-23-16-25(27(28(23)31-26)22-10-6-3-7-11-22)21-12-14-24(15-13-21)30-18-20-8-4-2-5-9-20/h3,5-7,9-11,13-17,21H,4,8,12,18H2,1-2H3;2,4-6,8-10,12-15,17,22H,3,7,11,16,18H2,1H3.
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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone has a molecular weight of 868.18 g/mol, XLogP of 14.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-cyclopenta[b]thiophen-2-yl]ethanone is sourced from PubChem (CID 160719284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).