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

C58H60N2O6S2 — CID 162179036

IUPACethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.CCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C29H31NO3S.C29H29NO3S/c2*1-3-32-29(31)25-18-24-28(34-25)26(21-12-8-5-9-13-21)27(30(24)2)22-14-16-23(17-15-22)33-19-20-10-6-4-7-11-20/h4,6-7,10-11,14-18,21H,3,5,8-9,12-13,19H2,1-2H3;4,6-8,10-12,14-18,21H,3,5,9,13,19H2,1-2H3
InChIKeyZOTTWQIQCYBRLR-UHFFFAOYSA-N
MW945.26 g/mol
LogP15.20
Rot. Bonds14

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

ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 162179036) has the molecular formula C58H60N2O6S2 and a molecular weight of 945.26 g/mol. Its IUPAC name is ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
PubChem CID162179036
Molecular FormulaC58H60N2O6S2
Molecular Weight945.26 g/mol
Exact Mass944.39
IUPAC Nameethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.CCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C29H31NO3S.C29H29NO3S/c2*1-3-32-29(31)25-18-24-28(34-25)26(21-12-8-5-9-13-21)27(30(24)2)22-14-16-23(17-15-22)33-19-20-10-6-4-7-11-20/h4,6-7,10-11,14-18,21H,3,5,8-9,12-13,19H2,1-2H3;4,6-8,10-12,14-18,21H,3,5,9,13,19H2,1-2H3
InChIKeyZOTTWQIQCYBRLR-UHFFFAOYSA-N
XLogP15.20
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.26
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-Cyclohexyl-4-(2-morpholino-2-oxo-ethyl)-5-(4-phenoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774010
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
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
(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
(4-Cyano-3,5-difluorophenyl) 14-[4-(dihexylamino)phenyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6-carboxylate
CID 172624845
Pyrrole3c
CID 139041880
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate (CID 162179036) is ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate is CCOC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.CCOC(=O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C.
What is the InChIKey of ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is ZOTTWQIQCYBRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S.C29H29NO3S/c2*1-3-32-29(31)25-18-24-28(34-25)26(21-12-8-5-9-13-21)27(30(24)2)22-14-16-23(17-15-22)33-19-20-10-6-4-7-11-20/h4,6-7,10-11,14-18,21H,3,5,8-9,12-13,19H2,1-2H3;4,6-8,10-12,14-18,21H,3,5,9,13,19H2,1-2H3.
What are the key properties of ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 945.26 g/mol, XLogP of 15.20, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 162179036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).