[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C16H15BrF4NO4PS — CID 175683061

IUPAC[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H15BrF4NO4PS/c17-12-10-7-8(14(23)22-9-3-5-15(18,19)6-4-9)1-2-11(10)28-13(12)16(20,21)27(24,25)26/h1-2,7,9H,3-6H2,(H,22,23)(H2,24,25,26)
InChIKeyURIJJSSQNMSQEI-UHFFFAOYSA-N
MW504.24 g/mol
LogP5.20
Rot. Bonds4

About [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683061) has the molecular formula C16H15BrF4NO4PS and a molecular weight of 504.24 g/mol. Its IUPAC name is [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683061
Molecular FormulaC16H15BrF4NO4PS
Molecular Weight504.24 g/mol
Exact Mass502.96
IUPAC Name[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H15BrF4NO4PS/c17-12-10-7-8(14(23)22-9-3-5-15(18,19)6-4-9)1-2-11(10)28-13(12)16(20,21)27(24,25)26/h1-2,7,9H,3-6H2,(H,22,23)(H2,24,25,26)
InChIKeyURIJJSSQNMSQEI-UHFFFAOYSA-N
XLogP5.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.24
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683081
3-bromo-N-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)benzamide
CID 176508179
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide
CID 164875070
6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642040
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
4-bromo-3-fluoro-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110825
N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482587
4-bromo-3-chloro-N-(4,4-dimethylcyclohexyl)benzamide
CID 81308376
4-bromo-N-(4-bromocyclohexyl)-3-(trifluoromethyl)benzamide
CID 114309058
N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide
CID 175935237
5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
CID 154645867
N-cyclopentyl-4-methyl-3-(trifluoromethyl)benzamide;ethane
CID 143518769

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683061) is [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NC1CCC(F)(F)CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is URIJJSSQNMSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF4NO4PS/c17-12-10-7-8(14(23)22-9-3-5-15(18,19)6-4-9)1-2-11(10)28-13(12)16(20,21)27(24,25)26/h1-2,7,9H,3-6H2,(H,22,23)(H2,24,25,26).
What are the key properties of [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 504.24 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).