3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide

C22H29ClN2OS — CID 3555097

IUPAC3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=C3CCCCCCCCCCC3)sc2c1
InChIInChI=1S/C22H29ClN2OS/c1-16-13-14-18-19(15-16)27-21(20(18)23)22(26)25-24-17-11-9-7-5-3-2-4-6-8-10-12-17/h13-15H,2-12H2,1H3,(H,25,26)
InChIKeyKHSVCOMORXFFPH-UHFFFAOYSA-N
MW405.01 g/mol
LogP7.25
Rot. Bonds2

About 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 3555097) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID3555097
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC Name3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=C3CCCCCCCCCCC3)sc2c1
InChIInChI=1S/C22H29ClN2OS/c1-16-13-14-18-19(15-16)27-21(20(18)23)22(26)25-24-17-11-9-7-5-3-2-4-6-8-10-12-17/h13-15H,2-12H2,1H3,(H,25,26)
InChIKeyKHSVCOMORXFFPH-UHFFFAOYSA-N
XLogP7.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 5058858
3-chloro-N-(cyclohexylmethylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3380759
3-chloro-6-methyl-N-piperidin-1-yl-1-benzothiophene-2-carboxamide
CID 17373888
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4181697
3-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6051021
3-chloro-N-[(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4260375
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide (CID 3555097) is 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NN=C3CCCCCCCCCCC3)sc2c1.
What is the InChIKey of 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KHSVCOMORXFFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2OS/c1-16-13-14-18-19(15-16)27-21(20(18)23)22(26)25-24-17-11-9-7-5-3-2-4-6-8-10-12-17/h13-15H,2-12H2,1H3,(H,25,26).
What are the key properties of 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 405.01 g/mol, XLogP of 7.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3555097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).