[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone

C20H20FNO3S — CID 91400158

IUPAC[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone
SMILESCOc1c(C(=O)c2ccc(Cc3ccc(F)cc3)s2)cn(C(C)C)c1O
InChIInChI=1S/C20H20FNO3S/c1-12(2)22-11-16(19(25-3)20(22)24)18(23)17-9-8-15(26-17)10-13-4-6-14(21)7-5-13/h4-9,11-12,24H,10H2,1-3H3
InChIKeyGMYRVCSUYNISSI-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.81
Rot. Bonds6

About [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone

[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone (PubChem CID 91400158) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone
PubChem CID91400158
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone
SMILESCOc1c(C(=O)c2ccc(Cc3ccc(F)cc3)s2)cn(C(C)C)c1O
InChIInChI=1S/C20H20FNO3S/c1-12(2)22-11-16(19(25-3)20(22)24)18(23)17-9-8-15(26-17)10-13-4-6-14(21)7-5-13/h4-9,11-12,24H,10H2,1-3H3
InChIKeyGMYRVCSUYNISSI-UHFFFAOYSA-N
XLogP4.81
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone (CID 91400158) is [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone is COc1c(C(=O)c2ccc(Cc3ccc(F)cc3)s2)cn(C(C)C)c1O.
What is the InChIKey of [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone?
The InChIKey is GMYRVCSUYNISSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-12(2)22-11-16(19(25-3)20(22)24)18(23)17-9-8-15(26-17)10-13-4-6-14(21)7-5-13/h4-9,11-12,24H,10H2,1-3H3.
What are the key properties of [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone?
[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone has a molecular weight of 373.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methyl]thiophen-2-yl]-(5-hydroxy-4-methoxy-1-propan-2-ylpyrrol-3-yl)methanone is sourced from PubChem (CID 91400158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).