4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid

C20H13ClFN3O2S — CID 23289438

IUPAC4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCc3ccc(F)cc3)c3cc(Cl)sc3n2)cc1
InChIInChI=1S/C20H13ClFN3O2S/c21-16-9-15-18(23-10-11-1-7-14(22)8-2-11)24-17(25-19(15)28-16)12-3-5-13(6-4-12)20(26)27/h1-9H,10H2,(H,26,27)(H,23,24,25)
InChIKeyYLRNDZXBISFFDX-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.46
Rot. Bonds5

About 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid

4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 23289438) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID23289438
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC Name4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCc3ccc(F)cc3)c3cc(Cl)sc3n2)cc1
InChIInChI=1S/C20H13ClFN3O2S/c21-16-9-15-18(23-10-11-1-7-14(22)8-2-11)24-17(25-19(15)28-16)12-3-5-13(6-4-12)20(26)27/h1-9H,10H2,(H,26,27)(H,23,24,25)
InChIKeyYLRNDZXBISFFDX-UHFFFAOYSA-N
XLogP5.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid (CID 23289438) is 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(NCc3ccc(F)cc3)c3cc(Cl)sc3n2)cc1.
What is the InChIKey of 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is YLRNDZXBISFFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c21-16-9-15-18(23-10-11-1-7-14(22)8-2-11)24-17(25-19(15)28-16)12-3-5-13(6-4-12)20(26)27/h1-9H,10H2,(H,26,27)(H,23,24,25).
What are the key properties of 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 413.86 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 23289438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).