ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate

C60H54N2O10S2 — CID 139041880

IUPACethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)sc2c1-c1ccc(OC)cc1.CCOC(=O)c1[nH]c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)sc2c1-c1ccc(OC)cc1
InChIInChI=1S/2C30H27NO5S/c2*1-5-36-30(32)27-25(19-8-14-22(34-3)15-9-19)29-26(31-27)24(18-6-12-21(33-2)13-7-18)28(37-29)20-10-16-23(35-4)17-11-20/h2*6-17,31H,5H2,1-4H3
InChIKeyACQYWSVXSLYWSP-UHFFFAOYSA-N
MW1027.23 g/mol
LogP14.87
Rot. Bonds16

About ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate

ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 139041880) has the molecular formula C60H54N2O10S2 and a molecular weight of 1027.23 g/mol. Its IUPAC name is ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID139041880
Molecular FormulaC60H54N2O10S2
Molecular Weight1027.23 g/mol
Exact Mass1026.32
IUPAC Nameethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)sc2c1-c1ccc(OC)cc1.CCOC(=O)c1[nH]c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)sc2c1-c1ccc(OC)cc1
InChIInChI=1S/2C30H27NO5S/c2*1-5-36-30(32)27-25(19-8-14-22(34-3)15-9-19)29-26(31-27)24(18-6-12-21(33-2)13-7-18)28(37-29)20-10-16-23(35-4)17-11-20/h2*6-17,31H,5H2,1-4H3
InChIKeyACQYWSVXSLYWSP-UHFFFAOYSA-N
XLogP14.87
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.23
LogP ≤ 514.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 68908870
ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
CID 102140906
5-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methylthiophene-2-carboxamide
CID 57302374
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethyl 4-(4-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 44605731
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 2-(2-acetylhydrazinyl)-5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 14144337

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate (CID 139041880) is ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1[nH]c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)sc2c1-c1ccc(OC)cc1.CCOC(=O)c1[nH]c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)sc2c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ACQYWSVXSLYWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H27NO5S/c2*1-5-36-30(32)27-25(19-8-14-22(34-3)15-9-19)29-26(31-27)24(18-6-12-21(33-2)13-7-18)28(37-29)20-10-16-23(35-4)17-11-20/h2*6-17,31H,5H2,1-4H3.
What are the key properties of ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 1027.23 g/mol, XLogP of 14.87, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,6-tris(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 139041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).