2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene

C26H26F2N2O2S2 — CID 67263585

IUPAC2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene
SMILESCc1c(N(CC(Cc2ccc(F)c(F)c2)N(C)Cc2ccccc2)S(=O)O)sc2ccccc12
InChIInChI=1S/C26H26F2N2O2S2/c1-18-22-10-6-7-11-25(22)33-26(18)30(34(31)32)17-21(14-20-12-13-23(27)24(28)15-20)29(2)16-19-8-4-3-5-9-19/h3-13,15,21H,14,16-17H2,1-2H3,(H,31,32)
InChIKeyPWNIXZOEHFUFKC-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.17
Rot. Bonds9

About 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene

2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene (PubChem CID 67263585) has the molecular formula C26H26F2N2O2S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene
PubChem CID67263585
Molecular FormulaC26H26F2N2O2S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene
SMILESCc1c(N(CC(Cc2ccc(F)c(F)c2)N(C)Cc2ccccc2)S(=O)O)sc2ccccc12
InChIInChI=1S/C26H26F2N2O2S2/c1-18-22-10-6-7-11-25(22)33-26(18)30(34(31)32)17-21(14-20-12-13-23(27)24(28)15-20)29(2)16-19-8-4-3-5-9-19/h3-13,15,21H,14,16-17H2,1-2H3,(H,31,32)
InChIKeyPWNIXZOEHFUFKC-UHFFFAOYSA-N
XLogP6.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[benzyl(methyl)amino]-3-(4-fluorophenyl)propyl]-sulfinatoamino]-3-methyl-1-benzothiophene
CID 67263732
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
3,3-difluoro-1-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]azetidine
CID 67263516
4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1,1-dioxo-1,4-thiazinane
CID 67263878
3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene
CID 66907255
2,6-dimethyl-4-[1-[(3-methyl-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]morpholine
CID 67263603
3,4-difluoro-N-(2-fluoroethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 87199064
N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide
CID 66907016
3-[3-(3,4-difluorophenyl)-2-(dimethylamino)propyl]phenol
CID 174454339
methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate
CID 87146873
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane
CID 143581504

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene (CID 67263585) is 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene is Cc1c(N(CC(Cc2ccc(F)c(F)c2)N(C)Cc2ccccc2)S(=O)O)sc2ccccc12.
What is the InChIKey of 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene?
The InChIKey is PWNIXZOEHFUFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2S2/c1-18-22-10-6-7-11-25(22)33-26(18)30(34(31)32)17-21(14-20-12-13-23(27)24(28)15-20)29(2)16-19-8-4-3-5-9-19/h3-13,15,21H,14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene?
2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene has a molecular weight of 500.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene is sourced from PubChem (CID 67263585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).