tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate

C23H24FNO2S3 — CID 130358110

IUPACtert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCSc1cc(Sc2cc(F)c(CNC(=O)OC(C)(C)C)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C23H24FNO2S3/c1-23(2,3)27-22(26)25-14-20-19(24)13-21(30-20)29-18-11-16(10-17(12-18)28-4)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,25,26)
InChIKeyVFRLGHXPWVUEFJ-UHFFFAOYSA-N
MW461.65 g/mol
LogP7.45
Rot. Bonds6

About tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate

tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (PubChem CID 130358110) has the molecular formula C23H24FNO2S3 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
PubChem CID130358110
Molecular FormulaC23H24FNO2S3
Molecular Weight461.65 g/mol
Exact Mass461.10
IUPAC Nametert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCSc1cc(Sc2cc(F)c(CNC(=O)OC(C)(C)C)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C23H24FNO2S3/c1-23(2,3)27-22(26)25-14-20-19(24)13-21(30-20)29-18-11-16(10-17(12-18)28-4)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,25,26)
InChIKeyVFRLGHXPWVUEFJ-UHFFFAOYSA-N
XLogP7.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl {[4-(2-fluorophenyl)-3-methyl-5-(phenylsulfonyl)-2-thienyl]methyl}methylcarbamate
CID 68728483
tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
CID 68970757
[3-Fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
CID 130344941
[3-Fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344994
tert-butyl N-[[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methyl]carbamate
CID 141720474
tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
CID 156526634
tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
CID 166548809
tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
CID 167265640
tert-butyl N-[(3-fluoro-5-thiophen-3-ylphenyl)methyl]carbamate
CID 170765784
tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate
CID 134954244
tert-butyl N-[(E)-3-phenyl-1-thiophen-2-ylprop-2-enyl]carbamate
CID 134962959
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (CID 130358110) is tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is CSc1cc(Sc2cc(F)c(CNC(=O)OC(C)(C)C)s2)cc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The InChIKey is VFRLGHXPWVUEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2S3/c1-23(2,3)27-22(26)25-14-20-19(24)13-21(30-20)29-18-11-16(10-17(12-18)28-4)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).