N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

C22H25ClN2OS — CID 4181697

IUPACN-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25ClN2OS/c1-12-3-4-17-18(5-12)27-20(19(17)23)21(26)25-24-13(2)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,14-16H,6-11H2,1-2H3,(H,25,26)
InChIKeyKTYHVEHLSXZOMF-UHFFFAOYSA-N
MW400.98 g/mol
LogP6.19
Rot. Bonds3

About N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 4181697) has the molecular formula C22H25ClN2OS and a molecular weight of 400.98 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID4181697
Molecular FormulaC22H25ClN2OS
Molecular Weight400.98 g/mol
Exact Mass400.14
IUPAC NameN-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25ClN2OS/c1-12-3-4-17-18(5-12)27-20(19(17)23)21(26)25-24-13(2)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,14-16H,6-11H2,1-2H3,(H,25,26)
InChIKeyKTYHVEHLSXZOMF-UHFFFAOYSA-N
XLogP6.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 56.19
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-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
3-chloro-N-(cyclohexylmethylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3380759
3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
3-chloro-6-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6074187
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 40601361
3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 3496702
3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
N-[(Z)-1-(1-adamantyl)ethylideneamino]-5-chloro-2-methoxybenzamide
CID 6148191
3-chloro-6-methyl-N-piperidin-1-yl-1-benzothiophene-2-carboxamide
CID 17373888

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 4181697) is N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is CC(=NNC(=O)c1sc2cc(C)ccc2c1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KTYHVEHLSXZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS/c1-12-3-4-17-18(5-12)27-20(19(17)23)21(26)25-24-13(2)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,14-16H,6-11H2,1-2H3,(H,25,26).
What are the key properties of N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 400.98 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4181697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).