[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate

C24H16FNO6S — CID 129221174

IUPAC[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)OC=O)cc1
InChIInChI=1S/C24H16FNO6S/c1-13-10-14(25)2-8-18(13)21(29)23-22(19-9-5-16(28)11-20(19)33-23)32-17-6-3-15(4-7-17)26-24(30)31-12-27/h2-12,28H,1H3,(H,26,30)
InChIKeyCJWNRTLLCHAHEX-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.78
Rot. Bonds6

About [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate

[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate (PubChem CID 129221174) has the molecular formula C24H16FNO6S and a molecular weight of 465.46 g/mol. Its IUPAC name is [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate.

Molecular Properties

Compound Name[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate
PubChem CID129221174
Molecular FormulaC24H16FNO6S
Molecular Weight465.46 g/mol
Exact Mass465.07
IUPAC Name[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate
SMILESCc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)OC=O)cc1
InChIInChI=1S/C24H16FNO6S/c1-13-10-14(25)2-8-18(13)21(29)23-22(19-9-5-16(28)11-20(19)33-23)32-17-6-3-15(4-7-17)26-24(30)31-12-27/h2-12,28H,1H3,(H,26,30)
InChIKeyCJWNRTLLCHAHEX-UHFFFAOYSA-N
XLogP5.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate?
The IUPAC name of [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate (CID 129221174) is [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate.
What is the SMILES notation for [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate?
The canonical SMILES for [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate is Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)OC=O)cc1.
What is the InChIKey of [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate?
The InChIKey is CJWNRTLLCHAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO6S/c1-13-10-14(25)2-8-18(13)21(29)23-22(19-9-5-16(28)11-20(19)33-23)32-17-6-3-15(4-7-17)26-24(30)31-12-27/h2-12,28H,1H3,(H,26,30).
What are the key properties of [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate?
[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate has a molecular weight of 465.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]carbamoyl formate is sourced from PubChem (CID 129221174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).