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

C22H17ClN4O3S — CID 10599758

IUPAC3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESCOc1cc(C2C(Cl)C(=O)N2Nc2ncnc3cc(-c4ccccc4)sc23)ccc1O
InChIInChI=1S/C22H17ClN4O3S/c1-30-16-9-13(7-8-15(16)28)19-18(23)22(29)27(19)26-21-20-14(24-11-25-21)10-17(31-20)12-5-3-2-4-6-12/h2-11,18-19,28H,1H3,(H,24,25,26)
InChIKeyKLEHYZJVDONGSU-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.59
Rot. Bonds5

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

3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (PubChem CID 10599758) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
PubChem CID10599758
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESCOc1cc(C2C(Cl)C(=O)N2Nc2ncnc3cc(-c4ccccc4)sc23)ccc1O
InChIInChI=1S/C22H17ClN4O3S/c1-30-16-9-13(7-8-15(16)28)19-18(23)22(29)27(19)26-21-20-14(24-11-25-21)10-17(31-20)12-5-3-2-4-6-12/h2-11,18-19,28H,1H3,(H,24,25,26)
InChIKeyKLEHYZJVDONGSU-UHFFFAOYSA-N
XLogP4.59
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The IUPAC name of 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (CID 10599758) is 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is COc1cc(C2C(Cl)C(=O)N2Nc2ncnc3cc(-c4ccccc4)sc23)ccc1O.
What is the InChIKey of 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The InChIKey is KLEHYZJVDONGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-30-16-9-13(7-8-15(16)28)19-18(23)22(29)27(19)26-21-20-14(24-11-25-21)10-17(31-20)12-5-3-2-4-6-12/h2-11,18-19,28H,1H3,(H,24,25,26).
What are the key properties of 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one has a molecular weight of 452.92 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is sourced from PubChem (CID 10599758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).