acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C26H36N2O5S — CID 67938667

About acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 67938667) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 67938667
• Molecular Formula: C26H36N2O5S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.23
• IUPAC Name: acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CC(=O)O.COc1ccc(C2Sc3ccccc3N(CCN(C(C)C)C(C)C)C(=O)C2O)cc1
• InChI: InChI=1S/C24H32N2O3S.C2H4O2/c1-16(2)25(17(3)4)14-15-26-20-8-6-7-9-21(20)30-23(22(27)24(26)28)18-10-12-19(29-5)13-11-18;1-2(3)4/h6-13,16-17,22-23,27H,14-15H2,1-5H3;1H3,(H,3,4)
• InChIKey: FMQOBPLFQALEIA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 67938667) is acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CC(=O)O.COc1ccc(C2Sc3ccccc3N(CCN(C(C)C)C(C)C)C(=O)C2O)cc1.

What is the InChIKey of acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is FMQOBPLFQALEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S.C2H4O2/c1-16(2)25(17(3)4)14-15-26-20-8-6-7-9-21(20)30-23(22(27)24(26)28)18-10-12-19(29-5)13-11-18;1-2(3)4/h6-13,16-17,22-23,27H,14-15H2,1-5H3;1H3,(H,3,4).

What are the key properties of acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 488.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 67938667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).