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

C22H17ClN4O2S — CID 10503106

IUPAC3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESCOc1ccc(C2C(Cl)C(=O)N2Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIInChI=1S/C22H17ClN4O2S/c1-29-15-9-7-14(8-10-15)19-18(23)22(28)27(19)26-21-20-16(24-12-25-21)11-17(30-20)13-5-3-2-4-6-13/h2-12,18-19H,1H3,(H,24,25,26)
InChIKeyGLXBUMWDIMNXLP-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.88
Rot. Bonds5

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

3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (PubChem CID 10503106) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
PubChem CID10503106
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC Name3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESCOc1ccc(C2C(Cl)C(=O)N2Nc2ncnc3cc(-c4ccccc4)sc23)cc1
InChIInChI=1S/C22H17ClN4O2S/c1-29-15-9-7-14(8-10-15)19-18(23)22(28)27(19)26-21-20-16(24-12-25-21)11-17(30-20)13-5-3-2-4-6-13/h2-12,18-19H,1H3,(H,24,25,26)
InChIKeyGLXBUMWDIMNXLP-UHFFFAOYSA-N
XLogP4.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-phenyl-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 11795657
3-chloro-4-(4-hydroxy-3-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 10599758
3-chloro-4-(2-hydroxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 10740938
3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 10647261
3-chloro-4-(4-methoxyphenyl)-1-[(3-methylquinoxalin-2-yl)amino]azetidin-2-one
CID 23656424
N-[(2-methoxyphenyl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 25164407
6-(4-methoxyphenyl)-N-[(3R)-oxolan-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 166238983
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 25167010
1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea
CID 58768475
(2R)-1-N-[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]butane-1,2-diamine
CID 166381478
N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 18383036
4-chloro-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidine
CID 43332773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The IUPAC name of 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (CID 10503106) is 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is COc1ccc(C2C(Cl)C(=O)N2Nc2ncnc3cc(-c4ccccc4)sc23)cc1.
What is the InChIKey of 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The InChIKey is GLXBUMWDIMNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-29-15-9-7-14(8-10-15)19-18(23)22(28)27(19)26-21-20-16(24-12-25-21)11-17(30-20)13-5-3-2-4-6-13/h2-12,18-19H,1H3,(H,24,25,26).
What are the key properties of 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one has a molecular weight of 436.92 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is sourced from PubChem (CID 10503106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).