N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide

C21H16Cl2N2O3S2 — CID 155907401

IUPACN-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3S2/c22-12-5-6-15(14(23)7-12)24-17(26)8-25-20-19(30-21(25)27)18-11(10-29-20)9-28-16-4-2-1-3-13(16)18/h1-7,11,18H,8-10H2,(H,24,26)/t11-,18-/m1/s1
InChIKeyUHFGHRJHEDQBHN-ADLMAVQZSA-N
MW479.41 g/mol
LogP5.10
Rot. Bonds3

About N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide

N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide (PubChem CID 155907401) has the molecular formula C21H16Cl2N2O3S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
PubChem CID155907401
Molecular FormulaC21H16Cl2N2O3S2
Molecular Weight479.41 g/mol
Exact Mass478.00
IUPAC NameN-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3S2/c22-12-5-6-15(14(23)7-12)24-17(26)8-25-20-19(30-21(25)27)18-11(10-29-20)9-28-16-4-2-1-3-13(16)18/h1-7,11,18H,8-10H2,(H,24,26)/t11-,18-/m1/s1
InChIKeyUHFGHRJHEDQBHN-ADLMAVQZSA-N
XLogP5.10
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide (CID 155907401) is N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@H]1c3ccccc3OC[C@@H]1CS2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide?
The InChIKey is UHFGHRJHEDQBHN-ADLMAVQZSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S2/c22-12-5-6-15(14(23)7-12)24-17(26)8-25-20-19(30-21(25)27)18-11(10-29-20)9-28-16-4-2-1-3-13(16)18/h1-7,11,18H,8-10H2,(H,24,26)/t11-,18-/m1/s1.
What are the key properties of N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide?
N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide has a molecular weight of 479.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide is sourced from PubChem (CID 155907401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).