2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol

C36H31N3O3S2 — CID 11284997

About 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol

2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol (PubChem CID 11284997) has the molecular formula C36H31N3O3S2 and a molecular weight of 617.80 g/mol. Its IUPAC name is 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
• PubChem CID: 11284997
• Molecular Formula: C36H31N3O3S2
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.18
• IUPAC Name: 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
• SMILES: COc1cc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2ccccc2OC)ccc1O
• InChI: InChI=1S/C36H31N3O3S2/c1-41-30-15-7-3-11-25(30)37-22-24-35(23-19-20-29(40)31(21-23)42-2)44-32-16-8-4-12-26(32)38-36(24)39-27-13-5-9-17-33(27)43-34-18-10-6-14-28(34)39/h3-21,24,35,37,40H,22H2,1-2H3
• InChIKey: DRNYRTJXGOXWCR-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 66.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?

The IUPAC name of 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol (CID 11284997) is 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol.

What is the SMILES notation for 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?

The canonical SMILES for 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol is COc1cc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2ccccc2OC)ccc1O.

What is the InChIKey of 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?

The InChIKey is DRNYRTJXGOXWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O3S2/c1-41-30-15-7-3-11-25(30)37-22-24-35(23-19-20-29(40)31(21-23)42-2)44-32-16-8-4-12-26(32)38-36(24)39-27-13-5-9-17-33(27)43-34-18-10-6-14-28(34)39/h3-21,24,35,37,40H,22H2,1-2H3.

What are the key properties of 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?

2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol has a molecular weight of 617.80 g/mol, XLogP of 9.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[3-[(2-methoxyanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol is sourced from PubChem (CID 11284997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).