(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one

C20H28N2O4S — CID 24747391

IUPAC(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one
SMILESC=C1CCN([C@@H](CC(C)C)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H28N2O4S/c1-15(2)14-18(20(23)21-10-12-26-13-11-21)22-9-8-16(3)17-6-4-5-7-19(17)27(22,24)25/h4-7,15,18H,3,8-14H2,1-2H3/t18-/m0/s1
InChIKeyQHQNJSKYRPKUBG-SFHVURJKSA-N
MW392.52 g/mol
LogP2.37
Rot. Bonds4

About (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one

(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one (PubChem CID 24747391) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one
PubChem CID24747391
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one
SMILESC=C1CCN([C@@H](CC(C)C)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H28N2O4S/c1-15(2)14-18(20(23)21-10-12-26-13-11-21)22-9-8-16(3)17-6-4-5-7-19(17)27(22,24)25/h4-7,15,18H,3,8-14H2,1-2H3/t18-/m0/s1
InChIKeyQHQNJSKYRPKUBG-SFHVURJKSA-N
XLogP2.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one?
The IUPAC name of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one (CID 24747391) is (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one.
What is the SMILES notation for (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one?
The canonical SMILES for (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one is C=C1CCN([C@@H](CC(C)C)C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one?
The InChIKey is QHQNJSKYRPKUBG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15(2)14-18(20(23)21-10-12-26-13-11-21)22-9-8-16(3)17-6-4-5-7-19(17)27(22,24)25/h4-7,15,18H,3,8-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one?
(2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one has a molecular weight of 392.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 24747391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).