[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C20H16ClNO4S2 — CID 34257854

IUPAC[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H16ClNO4S2/c21-18-16-3-1-2-4-17(16)27-19(18)20(23)26-15-7-5-13(6-8-15)11-22-14-9-10-28(24,25)12-14/h1-8,11,14H,9-10,12H2/b22-11+/t14-/m1/s1
InChIKeyOEDHUNOCTSPFGS-DACUGSJHSA-N
MW433.94 g/mol
LogP4.38
Rot. Bonds4

About [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 34257854) has the molecular formula C20H16ClNO4S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID34257854
Molecular FormulaC20H16ClNO4S2
Molecular Weight433.94 g/mol
Exact Mass433.02
IUPAC Name[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H16ClNO4S2/c21-18-16-3-1-2-4-17(16)27-19(18)20(23)26-15-7-5-13(6-8-15)11-22-14-9-10-28(24,25)12-14/h1-8,11,14H,9-10,12H2/b22-11+/t14-/m1/s1
InChIKeyOEDHUNOCTSPFGS-DACUGSJHSA-N
XLogP4.38
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6296924
[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4670241
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
[4-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6041898
[4-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6076614
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4187386
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4140120
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 34257854) is [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is OEDHUNOCTSPFGS-DACUGSJHSA-N. The full InChI is InChI=1S/C20H16ClNO4S2/c21-18-16-3-1-2-4-17(16)27-19(18)20(23)26-15-7-5-13(6-8-15)11-22-14-9-10-28(24,25)12-14/h1-8,11,14H,9-10,12H2/b22-11+/t14-/m1/s1.
What are the key properties of [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 34257854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).