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

C29H29NO3S — CID 11155669

IUPACethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C29H29NO3S/c1-3-32-29(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/h4,6-8,10-12,14-18,21H,3,5,9,13,19H2,1-2H3
InChIKeyDBQJZXZEMFIXEZ-UHFFFAOYSA-N
MW471.62 g/mol
LogP7.49
Rot. Bonds7

About ethyl 6-cyclohex-2-en-1-yl-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 (PubChem CID 11155669) has the molecular formula C29H29NO3S and a molecular weight of 471.62 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.

Molecular Properties

Compound Nameethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
PubChem CID11155669
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Nameethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)c(C1C=CCCC1)c(-c1ccc(OCc3ccccc3)cc1)n2C
InChIInChI=1S/C29H29NO3S/c1-3-32-29(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/h4,6-8,10-12,14-18,21H,3,5,9,13,19H2,1-2H3
InChIKeyDBQJZXZEMFIXEZ-UHFFFAOYSA-N
XLogP7.49
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 with MolForge

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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?
The IUPAC name of ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate (CID 11155669) is ethyl 6-cyclohex-2-en-1-yl-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?
The canonical SMILES for ethyl 6-cyclohex-2-en-1-yl-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.
What is the InChIKey of ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is DBQJZXZEMFIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c1-3-32-29(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/h4,6-8,10-12,14-18,21H,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-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 11155669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).