[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C18H14BrF2N2O4PS — CID 175683187

IUPAC[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1(c2cccnc2)CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C18H14BrF2N2O4PS/c19-14-12-8-10(3-4-13(12)29-15(14)18(20,21)28(25,26)27)16(24)23-17(5-6-17)11-2-1-7-22-9-11/h1-4,7-9H,5-6H2,(H,23,24)(H2,25,26,27)
InChIKeyHGYCJOZKAJUEDK-UHFFFAOYSA-N
MW503.26 g/mol
LogP4.70
Rot. Bonds5

About [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683187) has the molecular formula C18H14BrF2N2O4PS and a molecular weight of 503.26 g/mol. Its IUPAC name is [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683187
Molecular FormulaC18H14BrF2N2O4PS
Molecular Weight503.26 g/mol
Exact Mass501.96
IUPAC Name[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1(c2cccnc2)CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C18H14BrF2N2O4PS/c19-14-12-8-10(3-4-13(12)29-15(14)18(20,21)28(25,26)27)16(24)23-17(5-6-17)11-2-1-7-22-9-11/h1-4,7-9H,5-6H2,(H,23,24)(H2,25,26,27)
InChIKeyHGYCJOZKAJUEDK-UHFFFAOYSA-N
XLogP4.70
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.26
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683187) is [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NC1(c2cccnc2)CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is HGYCJOZKAJUEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N2O4PS/c19-14-12-8-10(3-4-13(12)29-15(14)18(20,21)28(25,26)27)16(24)23-17(5-6-17)11-2-1-7-22-9-11/h1-4,7-9H,5-6H2,(H,23,24)(H2,25,26,27).
What are the key properties of [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 503.26 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).