[[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C14H13BrF2NO4PS — CID 175683041

IUPAC[[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCC1CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H13BrF2NO4PS/c15-11-9-5-8(13(19)18-6-7-1-2-7)3-4-10(9)24-12(11)14(16,17)23(20,21)22/h3-5,7H,1-2,6H2,(H,18,19)(H2,20,21,22)
InChIKeyVOISIGSUGGXWHX-UHFFFAOYSA-N
MW440.20 g/mol
LogP4.03
Rot. Bonds5

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

[[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683041) has the molecular formula C14H13BrF2NO4PS and a molecular weight of 440.20 g/mol. Its IUPAC name is [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683041
Molecular FormulaC14H13BrF2NO4PS
Molecular Weight440.20 g/mol
Exact Mass438.95
IUPAC Name[[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCC1CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H13BrF2NO4PS/c15-11-9-5-8(13(19)18-6-7-1-2-7)3-4-10(9)24-12(11)14(16,17)23(20,21)22/h3-5,7H,1-2,6H2,(H,18,19)(H2,20,21,22)
InChIKeyVOISIGSUGGXWHX-UHFFFAOYSA-N
XLogP4.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.20
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683041) is [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NCC1CC1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VOISIGSUGGXWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2NO4PS/c15-11-9-5-8(13(19)18-6-7-1-2-7)3-4-10(9)24-12(11)14(16,17)23(20,21)22/h3-5,7H,1-2,6H2,(H,18,19)(H2,20,21,22).
What are the key properties of [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 440.20 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-(cyclopropylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).