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

C23H20ClFN4O4S — CID 155306988

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

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155306988) has the molecular formula C23H20ClFN4O4S and a molecular weight of 502.96 g/mol. Its IUPAC name is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

• Compound Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• PubChem CID: 155306988
• Molecular Formula: C23H20ClFN4O4S
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.09
• IUPAC Name: 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
• SMILES: O=C1c2c(sc(-c3ccnc(NC4COC4)n3)c2F)C2(COC2)N1[C@H](CO)c1cccc(Cl)c1
• InChI: InChI=1S/C23H20ClFN4O4S/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)/t16-/m1/s1
• InChIKey: ZSARKCUMKGUZBM-MRXNPFEDSA-N
• XLogP: 3.22
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The IUPAC name of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155306988) is 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The canonical SMILES for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-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)c2F)C2(COC2)N1[C@H](CO)c1cccc(Cl)c1.

What is the InChIKey of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

The InChIKey is ZSARKCUMKGUZBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/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)/t16-/m1/s1.

What are the key properties of 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?

5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 502.96 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3'-fluoro-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).