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

C21H15ClN4O2S — CID 10740938

IUPAC3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2O)N1Nc1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H15ClN4O2S/c22-17-18(13-8-4-5-9-15(13)27)26(21(17)28)25-20-19-14(23-11-24-20)10-16(29-19)12-6-2-1-3-7-12/h1-11,17-18,27H,(H,23,24,25)
InChIKeyTZUYMAZBISMIBS-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.58
Rot. Bonds4

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

3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (PubChem CID 10740938) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
PubChem CID10740938
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2O)N1Nc1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H15ClN4O2S/c22-17-18(13-8-4-5-9-15(13)27)26(21(17)28)25-20-19-14(23-11-24-20)10-16(29-19)12-6-2-1-3-7-12/h1-11,17-18,27H,(H,23,24,25)
InChIKeyTZUYMAZBISMIBS-UHFFFAOYSA-N
XLogP4.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The IUPAC name of 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (CID 10740938) is 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is O=C1C(Cl)C(c2ccccc2O)N1Nc1ncnc2cc(-c3ccccc3)sc12.
What is the InChIKey of 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The InChIKey is TZUYMAZBISMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-17-18(13-8-4-5-9-15(13)27)26(21(17)28)25-20-19-14(23-11-24-20)10-16(29-19)12-6-2-1-3-7-12/h1-11,17-18,27H,(H,23,24,25).
What are the key properties of 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one has a molecular weight of 422.90 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is sourced from PubChem (CID 10740938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).