1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine

C19H16ClNS — CID 144968991

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine
SMILESC=C(C)c1ccc(/C(=N\C)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNS/c1-12(2)13-8-10-14(11-9-13)18(21-3)19-17(20)15-6-4-5-7-16(15)22-19/h4-11H,1H2,2-3H3/b21-18+
InChIKeyZPATVBTVHRWBCR-DYTRJAOYSA-N
MW325.86 g/mol
LogP6.05
Rot. Bonds3

About 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine

1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine (PubChem CID 144968991) has the molecular formula C19H16ClNS and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine
PubChem CID144968991
Molecular FormulaC19H16ClNS
Molecular Weight325.86 g/mol
Exact Mass325.07
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine
SMILESC=C(C)c1ccc(/C(=N\C)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNS/c1-12(2)13-8-10-14(11-9-13)18(21-3)19-17(20)15-6-4-5-7-16(15)22-19/h4-11H,1H2,2-3H3/b21-18+
InChIKeyZPATVBTVHRWBCR-DYTRJAOYSA-N
XLogP6.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.86
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-fluoro-2-prop-1-en-2-yl-1-benzothiophene
CID 143520317
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-1-benzothiophene-2-carbonyl azide
CID 12937910

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine (CID 144968991) is 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine is C=C(C)c1ccc(/C(=N\C)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine?
The InChIKey is ZPATVBTVHRWBCR-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H16ClNS/c1-12(2)13-8-10-14(11-9-13)18(21-3)19-17(20)15-6-4-5-7-16(15)22-19/h4-11H,1H2,2-3H3/b21-18+.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine?
1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine has a molecular weight of 325.86 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-N-methyl-1-(4-prop-1-en-2-ylphenyl)methanimine is sourced from PubChem (CID 144968991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).