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VBPUBCDSMVMHIU-UHFFFAOYSA-N

C18H16F3NO3S — CID 122454179

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCCCCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21
InChIInChI=1S/C18H16F3NO3S/c1-2-3-6-22-13(8-15-14(22)9-16(26-15)17(24)25)11-5-4-10(23)7-12(11)18(19,20)21/h4-5,7-9,23H,2-3,6H2,1H3,(H,24,25)
InChIKeyVBPUBCDSMVMHIU-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.59
Rot. Bonds5

About VBPUBCDSMVMHIU-UHFFFAOYSA-N

VBPUBCDSMVMHIU-UHFFFAOYSA-N (PubChem CID 122454179) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound NameVBPUBCDSMVMHIU-UHFFFAOYSA-N
PubChem CID122454179
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCCCCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21
InChIInChI=1S/C18H16F3NO3S/c1-2-3-6-22-13(8-15-14(22)9-16(26-15)17(24)25)11-5-4-10(23)7-12(11)18(19,20)21/h4-5,7-9,23H,2-3,6H2,1H3,(H,24,25)
InChIKeyVBPUBCDSMVMHIU-UHFFFAOYSA-N
XLogP5.59
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of VBPUBCDSMVMHIU-UHFFFAOYSA-N?
The IUPAC name of VBPUBCDSMVMHIU-UHFFFAOYSA-N (CID 122454179) is 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for VBPUBCDSMVMHIU-UHFFFAOYSA-N?
The canonical SMILES for VBPUBCDSMVMHIU-UHFFFAOYSA-N is CCCCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21.
What is the InChIKey of VBPUBCDSMVMHIU-UHFFFAOYSA-N?
The InChIKey is VBPUBCDSMVMHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-2-3-6-22-13(8-15-14(22)9-16(26-15)17(24)25)11-5-4-10(23)7-12(11)18(19,20)21/h4-5,7-9,23H,2-3,6H2,1H3,(H,24,25).
What are the key properties of VBPUBCDSMVMHIU-UHFFFAOYSA-N?
VBPUBCDSMVMHIU-UHFFFAOYSA-N has a molecular weight of 383.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for VBPUBCDSMVMHIU-UHFFFAOYSA-N is sourced from PubChem (CID 122454179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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