(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide

C26H24Cl2N2O3S — CID 24747475

IUPAC(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide
SMILESC=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C26H24Cl2N2O3S/c1-18-13-14-30(34(32,33)25-10-6-5-9-21(18)25)24(16-19-7-3-2-4-8-19)26(31)29-17-20-11-12-22(27)23(28)15-20/h2-12,15,24H,1,13-14,16-17H2,(H,29,31)/t24-/m0/s1
InChIKeyRIVVCSCYGPJNRU-DEOSSOPVSA-N
MW515.46 g/mol
LogP5.33
Rot. Bonds6

About (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide

(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide (PubChem CID 24747475) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide
PubChem CID24747475
Molecular FormulaC26H24Cl2N2O3S
Molecular Weight515.46 g/mol
Exact Mass514.09
IUPAC Name(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide
SMILESC=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C26H24Cl2N2O3S/c1-18-13-14-30(34(32,33)25-10-6-5-9-21(18)25)24(16-19-7-3-2-4-8-19)26(31)29-17-20-11-12-22(27)23(28)15-20/h2-12,15,24H,1,13-14,16-17H2,(H,29,31)/t24-/m0/s1
InChIKeyRIVVCSCYGPJNRU-DEOSSOPVSA-N
XLogP5.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide (CID 24747475) is (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide is C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide?
The InChIKey is RIVVCSCYGPJNRU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c1-18-13-14-30(34(32,33)25-10-6-5-9-21(18)25)24(16-19-7-3-2-4-8-19)26(31)29-17-20-11-12-22(27)23(28)15-20/h2-12,15,24H,1,13-14,16-17H2,(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide?
(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide has a molecular weight of 515.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 24747475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).