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

C21H14ClN5O3S — CID 10647261

IUPAC3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESO=C1C(Cl)C(c2cccc([N+](=O)[O-])c2)N1Nc1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H14ClN5O3S/c22-17-18(13-7-4-8-14(9-13)27(29)30)26(21(17)28)25-20-19-15(23-11-24-20)10-16(31-19)12-5-2-1-3-6-12/h1-11,17-18H,(H,23,24,25)
InChIKeyXELRQYBLXUYVOW-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.78
Rot. Bonds5

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

3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (PubChem CID 10647261) has the molecular formula C21H14ClN5O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
PubChem CID10647261
Molecular FormulaC21H14ClN5O3S
Molecular Weight451.90 g/mol
Exact Mass451.05
IUPAC Name3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
SMILESO=C1C(Cl)C(c2cccc([N+](=O)[O-])c2)N1Nc1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C21H14ClN5O3S/c22-17-18(13-7-4-8-14(9-13)27(29)30)26(21(17)28)25-20-19-15(23-11-24-20)10-16(31-19)12-5-2-1-3-6-12/h1-11,17-18H,(H,23,24,25)
InChIKeyXELRQYBLXUYVOW-UHFFFAOYSA-N
XLogP4.78
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The IUPAC name of 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one (CID 10647261) is 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is O=C1C(Cl)C(c2cccc([N+](=O)[O-])c2)N1Nc1ncnc2cc(-c3ccccc3)sc12.
What is the InChIKey of 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
The InChIKey is XELRQYBLXUYVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S/c22-17-18(13-7-4-8-14(9-13)27(29)30)26(21(17)28)25-20-19-15(23-11-24-20)10-16(31-19)12-5-2-1-3-6-12/h1-11,17-18H,(H,23,24,25).
What are the key properties of 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one?
3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one has a molecular weight of 451.90 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-nitrophenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one is sourced from PubChem (CID 10647261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).