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

C22H19NO3S — CID 23136614

IUPACethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C22H19NO3S/c1-2-25-22(24)21-13-19-20(27-21)12-18(23-19)16-8-10-17(11-9-16)26-14-15-6-4-3-5-7-15/h3-13,23H,2,14H2,1H3
InChIKeyUBORYAWFAFQSAM-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.65
Rot. Bonds6

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

ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 23136614) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
PubChem CID23136614
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Nameethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C22H19NO3S/c1-2-25-22(24)21-13-19-20(27-21)12-18(23-19)16-8-10-17(11-9-16)26-14-15-6-4-3-5-7-15/h3-13,23H,2,14H2,1H3
InChIKeyUBORYAWFAFQSAM-UHFFFAOYSA-N
XLogP5.65
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate (CID 23136614) is ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate is CCOC(=O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2s1.
What is the InChIKey of ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is UBORYAWFAFQSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-2-25-22(24)21-13-19-20(27-21)12-18(23-19)16-8-10-17(11-9-16)26-14-15-6-4-3-5-7-15/h3-13,23H,2,14H2,1H3.
What are the key properties of ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate?
ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 23136614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).