N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C19H20N2O4S — CID 20890322

IUPACN-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-14-7-9-15(10-8-14)20-18(22)13-21-16-5-3-4-6-17(16)26(24,25)12-11-19(21)23/h3-10H,2,11-13H2,1H3,(H,20,22)
InChIKeyQXBVWYWUAZCVKE-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.40
Rot. Bonds4

About N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890322) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890322
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C19H20N2O4S/c1-2-14-7-9-15(10-8-14)20-18(22)13-21-16-5-3-4-6-17(16)26(24,25)12-11-19(21)23/h3-10H,2,11-13H2,1H3,(H,20,22)
InChIKeyQXBVWYWUAZCVKE-UHFFFAOYSA-N
XLogP2.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890322) is N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is CCc1ccc(NC(=O)CN2C(=O)CCS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is QXBVWYWUAZCVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-14-7-9-15(10-8-14)20-18(22)13-21-16-5-3-4-6-17(16)26(24,25)12-11-19(21)23/h3-10H,2,11-13H2,1H3,(H,20,22).
What are the key properties of N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).