3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one

C21H15ClN4OS — CID 11795657

IUPAC3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2)N1Nc1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H15ClN4OS/c22-17-18(14-9-5-2-6-10-14)26(21(17)27)25-20-19-15(23-12-24-20)11-16(28-19)13-7-3-1-4-8-13/h1-12,17-18H,(H,23,24,25)
InChIKeyPRCWVFOUDLSRRG-UHFFFAOYSA-N
MW406.90 g/mol
LogP4.88
Rot. Bonds4

About 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one

3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (PubChem CID 11795657) has the molecular formula C21H15ClN4OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
PubChem CID11795657
Molecular FormulaC21H15ClN4OS
Molecular Weight406.90 g/mol
Exact Mass406.07
IUPAC Name3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2)N1Nc1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H15ClN4OS/c22-17-18(14-9-5-2-6-10-14)26(21(17)27)25-20-19-15(23-12-24-20)11-16(28-19)13-7-3-1-4-8-13/h1-12,17-18H,(H,23,24,25)
InChIKeyPRCWVFOUDLSRRG-UHFFFAOYSA-N
XLogP4.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The IUPAC name of 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (CID 11795657) is 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The canonical SMILES for 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is O=C1C(Cl)C(c2ccccc2)N1Nc1ncnc2cc(-c3ccccc3)sc12.
What is the InChIKey of 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The InChIKey is PRCWVFOUDLSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4OS/c22-17-18(14-9-5-2-6-10-14)26(21(17)27)25-20-19-15(23-12-24-20)11-16(28-19)13-7-3-1-4-8-13/h1-12,17-18H,(H,23,24,25).
What are the key properties of 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one has a molecular weight of 406.90 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is sourced from PubChem (CID 11795657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).