5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid

C24H29NO4S2 — CID 56996542

IUPAC5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(CCc2ccc(C(=O)O)s2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H29NO4S2/c1-23(2,3)18-9-7-17(8-10-18)16-24(31(4,28)29,21-6-5-15-25-21)14-13-19-11-12-20(30-19)22(26)27/h5-12,15,25H,13-14,16H2,1-4H3,(H,26,27)
InChIKeyUGTBFPMNJINBJE-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.19
Rot. Bonds8

About 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid

5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid (PubChem CID 56996542) has the molecular formula C24H29NO4S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid
PubChem CID56996542
Molecular FormulaC24H29NO4S2
Molecular Weight459.63 g/mol
Exact Mass459.15
IUPAC Name5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(CCc2ccc(C(=O)O)s2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H29NO4S2/c1-23(2,3)18-9-7-17(8-10-18)16-24(31(4,28)29,21-6-5-15-25-21)14-13-19-11-12-20(30-19)22(26)27/h5-12,15,25H,13-14,16H2,1-4H3,(H,26,27)
InChIKeyUGTBFPMNJINBJE-UHFFFAOYSA-N
XLogP5.19
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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5-Methylthio-3-(4-(3-pyridyl)phenyl)thiophene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid (CID 56996542) is 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid is CC(C)(C)c1ccc(CC(CCc2ccc(C(=O)O)s2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid?
The InChIKey is UGTBFPMNJINBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S2/c1-23(2,3)18-9-7-17(8-10-18)16-24(31(4,28)29,21-6-5-15-25-21)14-13-19-11-12-20(30-19)22(26)27/h5-12,15,25H,13-14,16H2,1-4H3,(H,26,27).
What are the key properties of 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid?
5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid has a molecular weight of 459.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylphenyl)-3-methylsulfonyl-3-(1H-pyrrol-2-yl)butyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).