[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

C17H11F2N2O3PS — CID 168955205

IUPAC[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESN#Cc1c(C(F)(F)P(O)O)sc2ccc(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/C17H11F2N2O3PS/c18-17(19,25(23)24)15-13(9-20)12-8-10(6-7-14(12)26-15)16(22)21-11-4-2-1-3-5-11/h1-8,23-24H,(H,21,22)
InChIKeyMKQZKTOXHLYZRL-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.37
Rot. Bonds4

About [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168955205) has the molecular formula C17H11F2N2O3PS and a molecular weight of 392.32 g/mol. Its IUPAC name is [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168955205
Molecular FormulaC17H11F2N2O3PS
Molecular Weight392.32 g/mol
Exact Mass392.02
IUPAC Name[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESN#Cc1c(C(F)(F)P(O)O)sc2ccc(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/C17H11F2N2O3PS/c18-17(19,25(23)24)15-13(9-20)12-8-10(6-7-14(12)26-15)16(22)21-11-4-2-1-3-5-11/h1-8,23-24H,(H,21,22)
InChIKeyMKQZKTOXHLYZRL-UHFFFAOYSA-N
XLogP4.37
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955364
[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683124
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
6-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 57390877
N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
CID 5300075
3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 122516877
4-(phenylcarbamoyl)benzoate
CID 158012761
3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide
CID 176980326
3,6-diamino-5-cyano-N-phenylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 3576142
1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
CID 168954810
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
4-[4-(phenylcarbamoyl)benzoyl]benzoic acid
CID 10315543

Frequently Asked Questions

What is the IUPAC name of [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168955205) is [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is N#Cc1c(C(F)(F)P(O)O)sc2ccc(C(=O)Nc3ccccc3)cc12.
What is the InChIKey of [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is MKQZKTOXHLYZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N2O3PS/c18-17(19,25(23)24)15-13(9-20)12-8-10(6-7-14(12)26-15)16(22)21-11-4-2-1-3-5-11/h1-8,23-24H,(H,21,22).
What are the key properties of [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 392.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168955205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).