tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid

C28H26F2N4O4S — CID 66970737

IUPACtert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(C(=O)c2sc3c(ccc(=O)n3-c3ccccc3)c2Nc2ccc(F)cc2F)C1
InChIInChI=1S/C28H26F2N4O4S/c1-28(2,3)34(27(37)38)18-14-32(15-18)25(36)24-23(31-21-11-9-16(29)13-20(21)30)19-10-12-22(35)33(26(19)39-24)17-7-5-4-6-8-17/h4-13,18,31H,14-15H2,1-3H3,(H,37,38)
InChIKeyINMGEWXLDQXGKC-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid

tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid (PubChem CID 66970737) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid
PubChem CID66970737
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Nametert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(C(=O)c2sc3c(ccc(=O)n3-c3ccccc3)c2Nc2ccc(F)cc2F)C1
InChIInChI=1S/C28H26F2N4O4S/c1-28(2,3)34(27(37)38)18-14-32(15-18)25(36)24-23(31-21-11-9-16(29)13-20(21)30)19-10-12-22(35)33(26(19)39-24)17-7-5-4-6-8-17/h4-13,18,31H,14-15H2,1-3H3,(H,37,38)
InChIKeyINMGEWXLDQXGKC-UHFFFAOYSA-N
XLogP5.68
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid (CID 66970737) is tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CN(C(=O)c2sc3c(ccc(=O)n3-c3ccccc3)c2Nc2ccc(F)cc2F)C1.
What is the InChIKey of tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid?
The InChIKey is INMGEWXLDQXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-28(2,3)34(27(37)38)18-14-32(15-18)25(36)24-23(31-21-11-9-16(29)13-20(21)30)19-10-12-22(35)33(26(19)39-24)17-7-5-4-6-8-17/h4-13,18,31H,14-15H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid?
tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid has a molecular weight of 552.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid is sourced from PubChem (CID 66970737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).