(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol

C22H27N3O3S — CID 71254737

IUPAC(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N[C@@H](C)CO)c2c1
InChIInChI=1S/C22H27N3O3S/c1-15-7-8-19-18(11-15)20(23-16(2)14-26)12-22(24-19)25-9-10-29(27,28)21-6-4-3-5-17(21)13-25/h3-8,11-12,16,26-28H,9-10,13-14H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyGAIQGMWNMHIFMC-INIZCTEOSA-N
MW413.54 g/mol
LogP4.47
Rot. Bonds4

About (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol

(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol (PubChem CID 71254737) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
PubChem CID71254737
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N[C@@H](C)CO)c2c1
InChIInChI=1S/C22H27N3O3S/c1-15-7-8-19-18(11-15)20(23-16(2)14-26)12-22(24-19)25-9-10-29(27,28)21-6-4-3-5-17(21)13-25/h3-8,11-12,16,26-28H,9-10,13-14H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyGAIQGMWNMHIFMC-INIZCTEOSA-N
XLogP4.47
TPSA88.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol (CID 71254737) is (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(N[C@@H](C)CO)c2c1.
What is the InChIKey of (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol?
The InChIKey is GAIQGMWNMHIFMC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-7-8-19-18(11-15)20(23-16(2)14-26)12-22(24-19)25-9-10-29(27,28)21-6-4-3-5-17(21)13-25/h3-8,11-12,16,26-28H,9-10,13-14H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol?
(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol has a molecular weight of 413.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 71254737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).