2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol

C23H27N3O3S — CID 144525275

IUPAC2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCC(C)(O)CO)c2c1
InChIInChI=1S/C23H27N3O3S/c1-16-7-8-19-18(11-16)20(24-14-23(2,28)15-27)12-22(25-19)26-9-10-30(29)21-6-4-3-5-17(21)13-26/h3-8,11-12,27-28H,9-10,13-15H2,1-2H3,(H,24,25)
InChIKeyUXFOSTUDLJVHKC-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.83
Rot. Bonds5

About 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol

2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol (PubChem CID 144525275) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
PubChem CID144525275
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCC(C)(O)CO)c2c1
InChIInChI=1S/C23H27N3O3S/c1-16-7-8-19-18(11-16)20(24-14-23(2,28)15-27)12-22(25-19)26-9-10-30(29)21-6-4-3-5-17(21)13-26/h3-8,11-12,27-28H,9-10,13-15H2,1-2H3,(H,24,25)
InChIKeyUXFOSTUDLJVHKC-UHFFFAOYSA-N
XLogP2.83
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol (CID 144525275) is 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol is Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCC(C)(O)CO)c2c1.
What is the InChIKey of 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol?
The InChIKey is UXFOSTUDLJVHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16-7-8-19-18(11-16)20(24-14-23(2,28)15-27)12-22(25-19)26-9-10-30(29)21-6-4-3-5-17(21)13-26/h3-8,11-12,27-28H,9-10,13-15H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol?
2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol has a molecular weight of 425.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 144525275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).