(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate

C21H26ClNO2S — CID 2801801

IUPAC(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(ON=C1CCCCCCCCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H26ClNO2S/c22-19-17-14-10-11-15-18(17)26-20(19)21(24)25-23-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-15H,1-9,12-13H2
InChIKeyXZIMIRGVRZYWPG-UHFFFAOYSA-N
MW391.96 g/mol
LogP7.37
Rot. Bonds2

About (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate

(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2801801) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2801801
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(ON=C1CCCCCCCCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H26ClNO2S/c22-19-17-14-10-11-15-18(17)26-20(19)21(24)25-23-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-15H,1-9,12-13H2
InChIKeyXZIMIRGVRZYWPG-UHFFFAOYSA-N
XLogP7.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
[(Z)-1-thiophen-2-ylethylideneamino] 3-chloro-1-benzothiophene-2-carboxylate
CID 6233138
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
CID 5384158
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide
CID 6339960
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
3-chloro-1-benzothiophene-2-carbonyl azide
CID 12937910

Frequently Asked Questions

What is the IUPAC name of (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate (CID 2801801) is (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate is O=C(ON=C1CCCCCCCCCCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is XZIMIRGVRZYWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2S/c22-19-17-14-10-11-15-18(17)26-20(19)21(24)25-23-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-15H,1-9,12-13H2.
What are the key properties of (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate?
(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 391.96 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2801801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).