[6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol

C28H25Cl2N3O4S — CID 170983495

About [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol

[6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol (PubChem CID 170983495) has the molecular formula C28H25Cl2N3O4S and a molecular weight of 570.50 g/mol. Its IUPAC name is [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol
• PubChem CID: 170983495
• Molecular Formula: C28H25Cl2N3O4S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.09
• IUPAC Name: [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)S(=O)(=O)CCN(C)C5)c3Cl)c2Cl)ccc1CO
• InChI: InChI=1S/C28H25Cl2N3O4S/c1-33-12-13-38(35,36)24-14-17(6-7-18(24)15-33)27-26(30)21(10-11-31-27)20-4-3-5-22(25(20)29)23-9-8-19(16-34)28(32-23)37-2/h3-11,14,34H,12-13,15-16H2,1-2H3
• InChIKey: BIGZFSQCRLLENB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol?

The IUPAC name of [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol (CID 170983495) is [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol.

What is the SMILES notation for [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol?

The canonical SMILES for [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)S(=O)(=O)CCN(C)C5)c3Cl)c2Cl)ccc1CO.

What is the InChIKey of [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol?

The InChIKey is BIGZFSQCRLLENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4S/c1-33-12-13-38(35,36)24-14-17(6-7-18(24)15-33)27-26(30)21(10-11-31-27)20-4-3-5-22(25(20)29)23-9-8-19(16-34)28(32-23)37-2/h3-11,14,34H,12-13,15-16H2,1-2H3.

What are the key properties of [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol?

[6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol has a molecular weight of 570.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[3-chloro-2-(4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methanol is sourced from PubChem (CID 170983495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).