[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid

C10H6BrF2INO3PS — CID 170423732

IUPAC[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid
SMILESNC(=O)c1cc2cc(C(F)(F)P(=O)(O)I)c(Br)cc2s1
InChIInChI=1S/C10H6BrF2INO3PS/c11-6-3-7-4(2-8(20-7)9(15)16)1-5(6)10(12,13)19(14,17)18/h1-3H,(H2,15,16)(H,17,18)
InChIKeyOWKKPCIANCHLMB-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.43
Rot. Bonds3

About [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid

[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid (PubChem CID 170423732) has the molecular formula C10H6BrF2INO3PS and a molecular weight of 496.01 g/mol. Its IUPAC name is [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid.

Molecular Properties

Compound Name[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid
PubChem CID170423732
Molecular FormulaC10H6BrF2INO3PS
Molecular Weight496.01 g/mol
Exact Mass494.80
IUPAC Name[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid
SMILESNC(=O)c1cc2cc(C(F)(F)P(=O)(O)I)c(Br)cc2s1
InChIInChI=1S/C10H6BrF2INO3PS/c11-6-3-7-4(2-8(20-7)9(15)16)1-5(6)10(12,13)19(14,17)18/h1-3H,(H2,15,16)(H,17,18)
InChIKeyOWKKPCIANCHLMB-UHFFFAOYSA-N
XLogP4.43
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]phosphonic acid
CID 118343178
[(5-bromo-2-methoxycarbonyl-1-benzothiophen-6-yl)-difluoromethyl]phosphonic acid
CID 118344677
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone
CID 171366120
hydron;thieno[2,3-b]pyridine-2-carboxamide
CID 174476240
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
(3S)-1-(6-bromo-5-methyl-1-benzothiophen-2-yl)-3-methylpentane-1,4-dione
CID 134391896

Frequently Asked Questions

What is the IUPAC name of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid?
The IUPAC name of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid (CID 170423732) is [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid.
What is the SMILES notation for [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid?
The canonical SMILES for [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid is NC(=O)c1cc2cc(C(F)(F)P(=O)(O)I)c(Br)cc2s1.
What is the InChIKey of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid?
The InChIKey is OWKKPCIANCHLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2INO3PS/c11-6-3-7-4(2-8(20-7)9(15)16)1-5(6)10(12,13)19(14,17)18/h1-3H,(H2,15,16)(H,17,18).
What are the key properties of [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid?
[(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid has a molecular weight of 496.01 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-bromo-2-carbamoyl-1-benzothiophen-5-yl)-difluoromethyl]-iodophosphinic acid is sourced from PubChem (CID 170423732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).