[[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

C20H17FN4O7P2S — CID 134812642

IUPAC[[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
InChIKeyLIRGVHIAOLGZJX-UHFFFAOYSA-N
MW538.39 g/mol
LogP3.80
Rot. Bonds7

About [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

[[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 134812642) has the molecular formula C20H17FN4O7P2S and a molecular weight of 538.39 g/mol. Its IUPAC name is [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID134812642
Molecular FormulaC20H17FN4O7P2S
Molecular Weight538.39 g/mol
Exact Mass538.03
IUPAC Name[[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
InChIKeyLIRGVHIAOLGZJX-UHFFFAOYSA-N
XLogP3.80
TPSA181.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (CID 134812642) is [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1.
What is the InChIKey of [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is LIRGVHIAOLGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32).
What are the key properties of [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
[[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 538.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[3-[(4-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 134812642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).