[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid

C28H27N3O4S — CID 67533187

IUPAC[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(c2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1
InChIInChI=1S/C28H27N3O4S/c1-28(2,3)31(27(34)35)20-16-29(17-20)26-23(24(33)18-10-6-4-7-11-18)21-14-15-22(32)30(25(21)36-26)19-12-8-5-9-13-19/h4-15,20H,16-17H2,1-3H3,(H,34,35)
InChIKeyNHMFJORBZJFBIK-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.25
Rot. Bonds5

About [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid

[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid (PubChem CID 67533187) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid
PubChem CID67533187
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(c2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1
InChIInChI=1S/C28H27N3O4S/c1-28(2,3)31(27(34)35)20-16-29(17-20)26-23(24(33)18-10-6-4-7-11-18)21-14-15-22(32)30(25(21)36-26)19-12-8-5-9-13-19/h4-15,20H,16-17H2,1-3H3,(H,34,35)
InChIKeyNHMFJORBZJFBIK-UHFFFAOYSA-N
XLogP5.25
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid (CID 67533187) is [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CN(c2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1.
What is the InChIKey of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is NHMFJORBZJFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-28(2,3)31(27(34)35)20-16-29(17-20)26-23(24(33)18-10-6-4-7-11-18)21-14-15-22(32)30(25(21)36-26)19-12-8-5-9-13-19/h4-15,20H,16-17H2,1-3H3,(H,34,35).
What are the key properties of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 501.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67533187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).