4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide

C21H19ClN4O4S — CID 166384847

IUPAC4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide
SMILESO=C(NC1(C2CN(C(=O)Cn3cnc4sccc4c3=O)C2)CC1)c1ccc(Cl)c(O)c1
InChIInChI=1S/C21H19ClN4O4S/c22-15-2-1-12(7-16(15)27)18(29)24-21(4-5-21)13-8-25(9-13)17(28)10-26-11-23-19-14(20(26)30)3-6-31-19/h1-3,6-7,11,13,27H,4-5,8-10H2,(H,24,29)
InChIKeyPKNRNMMTTCKBNL-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.24
Rot. Bonds5

About 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide

4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide (PubChem CID 166384847) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide
PubChem CID166384847
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide
SMILESO=C(NC1(C2CN(C(=O)Cn3cnc4sccc4c3=O)C2)CC1)c1ccc(Cl)c(O)c1
InChIInChI=1S/C21H19ClN4O4S/c22-15-2-1-12(7-16(15)27)18(29)24-21(4-5-21)13-8-25(9-13)17(28)10-26-11-23-19-14(20(26)30)3-6-31-19/h1-3,6-7,11,13,27H,4-5,8-10H2,(H,24,29)
InChIKeyPKNRNMMTTCKBNL-UHFFFAOYSA-N
XLogP2.24
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide?
The IUPAC name of 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide (CID 166384847) is 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide.
What is the SMILES notation for 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide?
The canonical SMILES for 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide is O=C(NC1(C2CN(C(=O)Cn3cnc4sccc4c3=O)C2)CC1)c1ccc(Cl)c(O)c1.
What is the InChIKey of 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide?
The InChIKey is PKNRNMMTTCKBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c22-15-2-1-12(7-16(15)27)18(29)24-21(4-5-21)13-8-25(9-13)17(28)10-26-11-23-19-14(20(26)30)3-6-31-19/h1-3,6-7,11,13,27H,4-5,8-10H2,(H,24,29).
What are the key properties of 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide?
4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide has a molecular weight of 458.93 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide is sourced from PubChem (CID 166384847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).