azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride

C10H16BrClF2IN4O4PS — CID 174052576

IUPACazane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
SMILESCl.N.N.N.NC(=O)c1cc(I)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C10H6BrF2INO4PS.ClH.3H3N/c11-6-4-1-3(9(15)16)2-5(14)7(4)21-8(6)10(12,13)20(17,18)19;;;;/h1-2H,(H2,15,16)(H2,17,18,19);1H;3*1H3
InChIKeyDNSWKUXFDGETAO-UHFFFAOYSA-N
MW599.56 g/mol
LogP4.50
Rot. Bonds3

About azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride

azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride (PubChem CID 174052576) has the molecular formula C10H16BrClF2IN4O4PS and a molecular weight of 599.56 g/mol. Its IUPAC name is azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Nameazane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
PubChem CID174052576
Molecular FormulaC10H16BrClF2IN4O4PS
Molecular Weight599.56 g/mol
Exact Mass597.85
IUPAC Nameazane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
SMILESCl.N.N.N.NC(=O)c1cc(I)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C10H6BrF2INO4PS.ClH.3H3N/c11-6-4-1-3(9(15)16)2-5(14)7(4)21-8(6)10(12,13)20(17,18)19;;;;/h1-2H,(H2,15,16)(H2,17,18,19);1H;3*1H3
InChIKeyDNSWKUXFDGETAO-UHFFFAOYSA-N
XLogP4.50
TPSA205.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
CID 168955215
4-bromo-3-iodo-5-methylbenzamide
CID 171033354
[[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-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid
CID 118343178
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683061
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
CID 168954938
[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683045

Frequently Asked Questions

What is the IUPAC name of azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride?
The IUPAC name of azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride (CID 174052576) is azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride.
What is the SMILES notation for azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride?
The canonical SMILES for azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride is Cl.N.N.N.NC(=O)c1cc(I)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride?
The InChIKey is DNSWKUXFDGETAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2INO4PS.ClH.3H3N/c11-6-4-1-3(9(15)16)2-5(14)7(4)21-8(6)10(12,13)20(17,18)19;;;;/h1-2H,(H2,15,16)(H2,17,18,19);1H;3*1H3.
What are the key properties of azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride?
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride has a molecular weight of 599.56 g/mol, XLogP of 4.50, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride is sourced from PubChem (CID 174052576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).