4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid

C17H17NO5S — CID 653413

IUPAC4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOc1cc(Cn2c(C(=O)O)cc3sccc32)cc(OC)c1OC
InChIInChI=1S/C17H17NO5S/c1-21-13-6-10(7-14(22-2)16(13)23-3)9-18-11-4-5-24-15(11)8-12(18)17(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyKXKWIVWECXYPJA-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.48
Rot. Bonds6

About 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid

4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 653413) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID653413
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCOc1cc(Cn2c(C(=O)O)cc3sccc32)cc(OC)c1OC
InChIInChI=1S/C17H17NO5S/c1-21-13-6-10(7-14(22-2)16(13)23-3)9-18-11-4-5-24-15(11)8-12(18)17(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyKXKWIVWECXYPJA-UHFFFAOYSA-N
XLogP3.48
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid (CID 653413) is 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid is COc1cc(Cn2c(C(=O)O)cc3sccc32)cc(OC)c1OC.
What is the InChIKey of 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is KXKWIVWECXYPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-21-13-6-10(7-14(22-2)16(13)23-3)9-18-11-4-5-24-15(11)8-12(18)17(19)20/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).