3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C23H20Cl2N4O4S — CID 155307350

IUPAC3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESO=C1c2c(sc(-c3ccnc(NC4COC4)n3)c2Cl)C2(COC2)N1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C23H20Cl2N4O4S/c24-13-3-1-2-12(6-13)16(7-30)29-21(31)17-18(25)19(34-20(17)23(29)10-33-11-23)15-4-5-26-22(28-15)27-14-8-32-9-14/h1-6,14,16,30H,7-11H2,(H,26,27,28)
InChIKeyRGMCMHXWBMBYRH-UHFFFAOYSA-N
MW519.41 g/mol
LogP3.74
Rot. Bonds6

About 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307350) has the molecular formula C23H20Cl2N4O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307350
Molecular FormulaC23H20Cl2N4O4S
Molecular Weight519.41 g/mol
Exact Mass518.06
IUPAC Name3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESO=C1c2c(sc(-c3ccnc(NC4COC4)n3)c2Cl)C2(COC2)N1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C23H20Cl2N4O4S/c24-13-3-1-2-12(6-13)16(7-30)29-21(31)17-18(25)19(34-20(17)23(29)10-33-11-23)15-4-5-26-22(28-15)27-14-8-32-9-14/h1-6,14,16,30H,7-11H2,(H,26,27,28)
InChIKeyRGMCMHXWBMBYRH-UHFFFAOYSA-N
XLogP3.74
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307350) is 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is O=C1c2c(sc(-c3ccnc(NC4COC4)n3)c2Cl)C2(COC2)N1C(CO)c1cccc(Cl)c1.
What is the InChIKey of 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is RGMCMHXWBMBYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4S/c24-13-3-1-2-12(6-13)16(7-30)29-21(31)17-18(25)19(34-20(17)23(29)10-33-11-23)15-4-5-26-22(28-15)27-14-8-32-9-14/h1-6,14,16,30H,7-11H2,(H,26,27,28).
What are the key properties of 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 519.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).