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

C23H21ClN4O4S — CID 155307398

IUPAC5'-[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=C1c2cc(-c3ccnc(NC4COC4)n3)sc2C2(COC2)N1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN4O4S/c24-14-3-1-2-13(6-14)18(8-29)28-21(30)16-7-19(33-20(16)23(28)11-32-12-23)17-4-5-25-22(27-17)26-15-9-31-10-15/h1-7,15,18,29H,8-12H2,(H,25,26,27)
InChIKeyUQKYKORNXUNKIE-UHFFFAOYSA-N
MW484.97 g/mol
LogP3.08
Rot. Bonds6

About 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

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 155307398) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is 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 Name5'-[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 CID155307398
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC Name5'-[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=C1c2cc(-c3ccnc(NC4COC4)n3)sc2C2(COC2)N1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN4O4S/c24-14-3-1-2-13(6-14)18(8-29)28-21(30)16-7-19(33-20(16)23(28)11-32-12-23)17-4-5-25-22(27-17)26-15-9-31-10-15/h1-7,15,18,29H,8-12H2,(H,25,26,27)
InChIKeyUQKYKORNXUNKIE-UHFFFAOYSA-N
XLogP3.08
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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

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Frequently Asked Questions

What is the IUPAC name of 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 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 155307398) is 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 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 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=C1c2cc(-c3ccnc(NC4COC4)n3)sc2C2(COC2)N1C(CO)c1cccc(Cl)c1.
What is the InChIKey of 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 UQKYKORNXUNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c24-14-3-1-2-13(6-14)18(8-29)28-21(30)16-7-19(33-20(16)23(28)11-32-12-23)17-4-5-25-22(27-17)26-15-9-31-10-15/h1-7,15,18,29H,8-12H2,(H,25,26,27).
What are the key properties of 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?
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 484.97 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 155307398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).