2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide

C31H23FN4O3S — CID 144548341

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3ccc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C31H23FN4O3S/c1-33-31(37)28-21-14-20(24(35(2)40)15-27(21)39-30(28)17-7-9-19(32)10-8-17)22-11-12-26-29(34-22)25-13-18-5-3-4-6-23(18)36(25)16-38-26/h3-15,40H,16H2,1-2H3,(H,33,37)
InChIKeyFHCBVKPJWPULRF-UHFFFAOYSA-N
MW550.62 g/mol
LogP6.91
Rot. Bonds4

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 144548341) has the molecular formula C31H23FN4O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID144548341
Molecular FormulaC31H23FN4O3S
Molecular Weight550.62 g/mol
Exact Mass550.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3ccc4c(n3)-c3cc5ccccc5n3CO4)cc12
InChIInChI=1S/C31H23FN4O3S/c1-33-31(37)28-21-14-20(24(35(2)40)15-27(21)39-30(28)17-7-9-19(32)10-8-17)22-11-12-26-29(34-22)25-13-18-5-3-4-6-23(18)36(25)16-38-26/h3-15,40H,16H2,1-2H3,(H,33,37)
InChIKeyFHCBVKPJWPULRF-UHFFFAOYSA-N
XLogP6.91
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

Mk-8876
CID 71509114
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 77845572
2-(4-fluorophenyl)-5-(11-fluoropyrido[3',2':4,5]pyrimido[1,6-a]indol-2-yl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 78318214
5-(11-fluoro-5,6-dihydropyrido[3',2':4,5]pyrimido[1,6-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 78318815
5-(3-(4-fluorobenzyl)-4-oxo-3,4-dihydro-2H-pyrido[2,3-e][1,3]oxazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 86763415
5-(11-fluoroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341025
5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 117775248
2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)-1H-indole-5-carboxamide
CID 52944597
5-[3-(4-Fluoro-benzooxazol-2-yl)-4-methoxy-phenyl]-2-(4-fluoro-phenyl)-6-(methanesulfonyl-methyl-amino)-benzofuran-3-carboxylic acid methylamide
CID 67393771
2-(4-fluorophenyl)-5-[3-(4-fluorophenyl)-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055812
5-(10-fluoro-5H-pyrido[2',3':3,4]pyrrolo[1,2-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 90332545
5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90333582

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 144548341) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3ccc4c(n3)-c3cc5ccccc5n3CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is FHCBVKPJWPULRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O3S/c1-33-31(37)28-21-14-20(24(35(2)40)15-27(21)39-30(28)17-7-9-19(32)10-8-17)22-11-12-26-29(34-22)25-13-18-5-3-4-6-23(18)36(25)16-38-26/h3-15,40H,16H2,1-2H3,(H,33,37).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).