1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide

C25H16ClNO2S — CID 19164342

IUPAC1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1sc2ccc3ccccc3c2c1Cl
InChIInChI=1S/C25H16ClNO2S/c26-23-22-20-9-5-4-6-16(20)10-15-21(22)30-24(23)25(28)27-17-11-13-19(14-12-17)29-18-7-2-1-3-8-18/h1-15H,(H,27,28)
InChIKeyMYZIOOFFLSWMDL-UHFFFAOYSA-N
MW429.93 g/mol
LogP7.75
Rot. Bonds4

About 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide

1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide (PubChem CID 19164342) has the molecular formula C25H16ClNO2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
PubChem CID19164342
Molecular FormulaC25H16ClNO2S
Molecular Weight429.93 g/mol
Exact Mass429.06
IUPAC Name1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1sc2ccc3ccccc3c2c1Cl
InChIInChI=1S/C25H16ClNO2S/c26-23-22-20-9-5-4-6-16(20)10-15-21(22)30-24(23)25(28)27-17-11-13-19(14-12-17)29-18-7-2-1-3-8-18/h1-15H,(H,27,28)
InChIKeyMYZIOOFFLSWMDL-UHFFFAOYSA-N
XLogP7.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-N-(4-sulfamoylphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164356
butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate
CID 19164365
1-chloro-N-(2,3-dichlorophenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164355
1-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
CID 17109024
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 134010363
3-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 32943736
3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987142
3-chloro-N-phenyl-5-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carboxamide
CID 94036741
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide?
The IUPAC name of 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide (CID 19164342) is 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide.
What is the SMILES notation for 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide?
The canonical SMILES for 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1sc2ccc3ccccc3c2c1Cl.
What is the InChIKey of 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide?
The InChIKey is MYZIOOFFLSWMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClNO2S/c26-23-22-20-9-5-4-6-16(20)10-15-21(22)30-24(23)25(28)27-17-11-13-19(14-12-17)29-18-7-2-1-3-8-18/h1-15H,(H,27,28).
What are the key properties of 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide?
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide is sourced from PubChem (CID 19164342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).