[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C23H20Cl3NO3S — CID 59942309

IUPAC[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1(C(=O)Nc2ccc(OC(=O)c3sc4ccccc4c3Cl)c(Cl)c2Cl)CCCCC1
InChIInChI=1S/C23H20Cl3NO3S/c1-23(11-5-2-6-12-23)22(29)27-14-9-10-15(19(26)18(14)25)30-21(28)20-17(24)13-7-3-4-8-16(13)31-20/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,27,29)
InChIKeyOCZZIOWKJNDKSR-UHFFFAOYSA-N
MW496.84 g/mol
LogP7.99
Rot. Bonds4

About [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 59942309) has the molecular formula C23H20Cl3NO3S and a molecular weight of 496.84 g/mol. Its IUPAC name is [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID59942309
Molecular FormulaC23H20Cl3NO3S
Molecular Weight496.84 g/mol
Exact Mass495.02
IUPAC Name[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC1(C(=O)Nc2ccc(OC(=O)c3sc4ccccc4c3Cl)c(Cl)c2Cl)CCCCC1
InChIInChI=1S/C23H20Cl3NO3S/c1-23(11-5-2-6-12-23)22(29)27-14-9-10-15(19(26)18(14)25)30-21(28)20-17(24)13-7-3-4-8-16(13)31-20/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,27,29)
InChIKeyOCZZIOWKJNDKSR-UHFFFAOYSA-N
XLogP7.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] thiophene-2-carboxylate
CID 59942316
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate
CID 2801801
(4-benzoyl-2-methylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 19225548
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549
N-(2-chloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
CID 102261285
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3715479
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 59942309) is [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is CC1(C(=O)Nc2ccc(OC(=O)c3sc4ccccc4c3Cl)c(Cl)c2Cl)CCCCC1.
What is the InChIKey of [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is OCZZIOWKJNDKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3NO3S/c1-23(11-5-2-6-12-23)22(29)27-14-9-10-15(19(26)18(14)25)30-21(28)20-17(24)13-7-3-4-8-16(13)31-20/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,27,29).
What are the key properties of [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 496.84 g/mol, XLogP of 7.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-[(1-methylcyclohexanecarbonyl)amino]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 59942309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).