3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea

C16H15FN2O3S — CID 99831705

IUPAC3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)N[C@H]1CS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3S/c1-19(12-8-6-11(17)7-9-12)16(20)18-14-10-23(21,22)15-5-3-2-4-13(14)15/h2-9,14H,10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyBGROGTCWQCEWKV-AWEZNQCLSA-N
MW334.37 g/mol
LogP2.50
Rot. Bonds2

About 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea

3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea (PubChem CID 99831705) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea
PubChem CID99831705
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea
SMILESCN(C(=O)N[C@H]1CS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3S/c1-19(12-8-6-11(17)7-9-12)16(20)18-14-10-23(21,22)15-5-3-2-4-13(14)15/h2-9,14H,10H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyBGROGTCWQCEWKV-AWEZNQCLSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea with MolForge

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Related Compounds

N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522853
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 139006714
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 86792082
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82764528
N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2,5-difluorobenzenesulfonamide
CID 97083421
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)urea
CID 127871854
(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide
CID 95771982
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methyl-3-(6-phenyl-2,3-dihydro-1H-inden-1-yl)urea
CID 167776403
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-(furan-2-ylmethyl)urea
CID 75377793
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea (CID 99831705) is 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea is CN(C(=O)N[C@H]1CS(=O)(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea?
The InChIKey is BGROGTCWQCEWKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-19(12-8-6-11(17)7-9-12)16(20)18-14-10-23(21,22)15-5-3-2-4-13(14)15/h2-9,14H,10H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea?
3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea has a molecular weight of 334.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-1-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 99831705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).