[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C17H19BrFNO2S2 — CID 68792315

IUPAC[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)10-20(16(21)22)9-13-8-14(18)15(24-13)23-12-6-4-5-11(19)7-12/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyOFHCMPHQDCHKJN-UHFFFAOYSA-N
MW432.38 g/mol
LogP6.33
Rot. Bonds5

About [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68792315) has the molecular formula C17H19BrFNO2S2 and a molecular weight of 432.38 g/mol. Its IUPAC name is [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68792315
Molecular FormulaC17H19BrFNO2S2
Molecular Weight432.38 g/mol
Exact Mass431.00
IUPAC Name[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)10-20(16(21)22)9-13-8-14(18)15(24-13)23-12-6-4-5-11(19)7-12/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyOFHCMPHQDCHKJN-UHFFFAOYSA-N
XLogP6.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
CID 46235558
tert-butyl N-[[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl]-N-methylcarbamate
CID 68731177
2-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid
CID 68792312
tert-Butyl ({4-bromo-5-[(3-fluorophenyl)sulfonyl]-2-thienyl}methyl)methylcarbamate
CID 68883585
[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68883587
[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68923947
[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924787
2-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
CID 68924788
[5-(3-Bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid
CID 130345226
tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 141671507
N-[(4-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 52460118
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 55360674

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68792315) is [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is OFHCMPHQDCHKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2S2/c1-17(2,3)10-20(16(21)22)9-13-8-14(18)15(24-13)23-12-6-4-5-11(19)7-12/h4-8H,9-10H2,1-3H3,(H,21,22).
What are the key properties of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 432.38 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68792315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).