3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide

C15H17ClN2OS — CID 19685389

IUPAC3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCC/C(C)=N/NC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C15H17ClN2OS/c1-4-5-10(3)17-18-15(19)14-13(16)11-7-6-9(2)8-12(11)20-14/h6-8H,4-5H2,1-3H3,(H,18,19)/b17-10+
InChIKeyJJZQGVDVSLGBOT-LICLKQGHSA-N
MW308.83 g/mol
LogP4.77
Rot. Bonds4

About 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 19685389) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID19685389
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCC/C(C)=N/NC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C15H17ClN2OS/c1-4-5-10(3)17-18-15(19)14-13(16)11-7-6-9(2)8-12(11)20-14/h6-8H,4-5H2,1-3H3,(H,18,19)/b17-10+
InChIKeyJJZQGVDVSLGBOT-LICLKQGHSA-N
XLogP4.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.77
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-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043
N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4181697
3-chloro-6-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6074187
3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
3-chloro-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 3496702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide (CID 19685389) is 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide is CCC/C(C)=N/NC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is JJZQGVDVSLGBOT-LICLKQGHSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-4-5-10(3)17-18-15(19)14-13(16)11-7-6-9(2)8-12(11)20-14/h6-8H,4-5H2,1-3H3,(H,18,19)/b17-10+.
What are the key properties of 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 308.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19685389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).