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

C18H19NO2S — CID 1448028

IUPAC4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3sccc32)cc1
InChIInChI=1S/C18H19NO2S/c1-18(2,3)13-6-4-12(5-7-13)11-19-14-8-9-22-16(14)10-15(19)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyDXRXLWDGEYKPAF-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.75
Rot. Bonds3

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

4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 1448028) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID1448028
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3sccc32)cc1
InChIInChI=1S/C18H19NO2S/c1-18(2,3)13-6-4-12(5-7-13)11-19-14-8-9-22-16(14)10-15(19)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyDXRXLWDGEYKPAF-UHFFFAOYSA-N
XLogP4.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
methyl 4-{[ethyl(3-methylphenyl)carbamoyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 16011099
4-Benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 649131
2,4-dimethyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 3238235
6-Cyclohexyl-4-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11418422
4-(4-Cyano-benzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 646989
2-ethyl-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 3240156
methyl 4-[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 3242038
Methyl 2-methyl-4-(4-vinylbenzyl)-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 16011382
6-methyl-3-pyridin-3-yl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 66561793
Ethyl 4-(3,3-dimethyl-2-oxobutyl)thieno[3,2-b]pyrrole-5-carboxylate
CID 1438901
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 3228395

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid (CID 1448028) is 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid is CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3sccc32)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is DXRXLWDGEYKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-18(2,3)13-6-4-12(5-7-13)11-19-14-8-9-22-16(14)10-15(19)17(20)21/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 1448028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).