3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol

C22H24ClN3O4S — CID 71262112

IUPAC3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4cc(Cl)ccc4C3)cc(NCC(O)CO)c2c1
InChIInChI=1S/C22H24ClN3O4S/c1-14-2-5-19-18(8-14)20(24-11-17(28)13-27)10-22(25-19)26-6-7-31(29,30)21-9-16(23)4-3-15(21)12-26/h2-5,8-10,17,27-28H,6-7,11-13H2,1H3,(H,24,25)
InChIKeyLEFBSODJFXMNJK-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.76
Rot. Bonds5

About 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol

3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol (PubChem CID 71262112) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol
PubChem CID71262112
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4cc(Cl)ccc4C3)cc(NCC(O)CO)c2c1
InChIInChI=1S/C22H24ClN3O4S/c1-14-2-5-19-18(8-14)20(24-11-17(28)13-27)10-22(25-19)26-6-7-31(29,30)21-9-16(23)4-3-15(21)12-26/h2-5,8-10,17,27-28H,6-7,11-13H2,1H3,(H,24,25)
InChIKeyLEFBSODJFXMNJK-UHFFFAOYSA-N
XLogP2.76
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol with MolForge

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Related Compounds

1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
CID 71255313
N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262331
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262361
2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71262382
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
N'-diazenyl-3-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propanimidamide
CID 137121656
(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
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255577
N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255240
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol (CID 71262112) is 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol is Cc1ccc2nc(N3CCS(=O)(=O)c4cc(Cl)ccc4C3)cc(NCC(O)CO)c2c1.
What is the InChIKey of 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol?
The InChIKey is LEFBSODJFXMNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-14-2-5-19-18(8-14)20(24-11-17(28)13-27)10-22(25-19)26-6-7-31(29,30)21-9-16(23)4-3-15(21)12-26/h2-5,8-10,17,27-28H,6-7,11-13H2,1H3,(H,24,25).
What are the key properties of 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol?
3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol has a molecular weight of 461.97 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 71262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).