3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C18H19ClN4OS — CID 6873578

IUPAC3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2c(Cl)c(C(=O)N/N=C/c3cn(CC)nc3C)sc2c1
InChIInChI=1S/C18H19ClN4OS/c1-4-12-6-7-14-15(8-12)25-17(16(14)19)18(24)21-20-9-13-10-23(5-2)22-11(13)3/h6-10H,4-5H2,1-3H3,(H,21,24)/b20-9+
InChIKeyYSCRQBUHDRKMOF-AWQFTUOYSA-N
MW374.90 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6873578) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6873578
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2c(Cl)c(C(=O)N/N=C/c3cn(CC)nc3C)sc2c1
InChIInChI=1S/C18H19ClN4OS/c1-4-12-6-7-14-15(8-12)25-17(16(14)19)18(24)21-20-9-13-10-23(5-2)22-11(13)3/h6-10H,4-5H2,1-3H3,(H,21,24)/b20-9+
InChIKeyYSCRQBUHDRKMOF-AWQFTUOYSA-N
XLogP4.41
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6874750
3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6874702
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
3,4,5-triethoxy-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]benzamide
CID 5431522
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
3-chloro-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-6-nitro-1-benzothiophene-2-carboxamide
CID 17217235
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
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
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6873578) is 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is CCc1ccc2c(Cl)c(C(=O)N/N=C/c3cn(CC)nc3C)sc2c1.
What is the InChIKey of 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is YSCRQBUHDRKMOF-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-4-12-6-7-14-15(8-12)25-17(16(14)19)18(24)21-20-9-13-10-23(5-2)22-11(13)3/h6-10H,4-5H2,1-3H3,(H,21,24)/b20-9+.
What are the key properties of 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 374.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6873578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).