(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol

C24H19ClN4O3S — CID 59380404

About (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol

(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol (PubChem CID 59380404) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol
• PubChem CID: 59380404
• Molecular Formula: C24H19ClN4O3S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.09
• IUPAC Name: (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol
• SMILES: OC[C@@H](O)c1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C24H19ClN4O3S/c25-18-10-15(5-7-20(18)32-12-16-3-1-2-8-26-16)29-23-22-17-6-4-14(19(31)11-30)9-21(17)33-24(22)28-13-27-23/h1-10,13,19,30-31H,11-12H2,(H,27,28,29)/t19-/m1/s1
• InChIKey: OOLZWWIMIXLADJ-LJQANCHMSA-N
• XLogP: 5.24
• TPSA: 100.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol?

The IUPAC name of (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol (CID 59380404) is (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol.

What is the SMILES notation for (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol?

The canonical SMILES for (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol is OC[C@@H](O)c1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol?

The InChIKey is OOLZWWIMIXLADJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c25-18-10-15(5-7-20(18)32-12-16-3-1-2-8-26-16)29-23-22-17-6-4-14(19(31)11-30)9-21(17)33-24(22)28-13-27-23/h1-10,13,19,30-31H,11-12H2,(H,27,28,29)/t19-/m1/s1.

What are the key properties of (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol?

(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol has a molecular weight of 478.96 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol is sourced from PubChem (CID 59380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).