2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide

C23H25FN2O4S — CID 87443789

IUPAC2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+]3([O-])CCSCC3)c(OC(C)C)cc12
InChIInChI=1S/C23H25FN2O4S/c1-14(2)29-20-12-17-19(13-18(20)26(28)8-10-31-11-9-26)30-22(21(17)23(27)25-3)15-4-6-16(24)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)
InChIKeyYZHDYOCDZDRYST-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.94
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide (PubChem CID 87443789) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide
PubChem CID87443789
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+]3([O-])CCSCC3)c(OC(C)C)cc12
InChIInChI=1S/C23H25FN2O4S/c1-14(2)29-20-12-17-19(13-18(20)26(28)8-10-31-11-9-26)30-22(21(17)23(27)25-3)15-4-6-16(24)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)
InChIKeyYZHDYOCDZDRYST-UHFFFAOYSA-N
XLogP4.94
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 149158318
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
6-(carbamoylamino)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773577
6-ethyl-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-7,8-dihydrofuro[2,3-e]indole-3-carboxamide
CID 135267657
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
6-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)-N-methyl-4-propan-2-yloxy-1-benzofuran-3-carboxamide
CID 69464102
6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
methyl 2-(4-fluorophenyl)-6-(methanesulfonamido)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 67210939
2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid
CID 118398838
6-[(dimethylamino)methyl]-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773399
2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
CID 142773650

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide (CID 87443789) is 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+]3([O-])CCSCC3)c(OC(C)C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide?
The InChIKey is YZHDYOCDZDRYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-14(2)29-20-12-17-19(13-18(20)26(28)8-10-31-11-9-26)30-22(21(17)23(27)25-3)15-4-6-16(24)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,27).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-(4-oxidothiomorpholin-4-ium-4-yl)-5-propan-2-yloxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87443789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).