1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine

C21H26Cl2N2S — CID 57035073

IUPAC1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine
SMILESCCCCCC/N=C/c1cc2c(s1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H26Cl2N2S/c1-3-4-5-6-9-24-12-16-11-17-18(13-25(2)14-21(17)26-16)15-7-8-19(22)20(23)10-15/h7-8,10-12,18H,3-6,9,13-14H2,1-2H3/b24-12+
InChIKeyAEDJBPIQYGHXHJ-WYMPLXKRSA-N
MW409.43 g/mol
LogP6.63
Rot. Bonds7

About 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine

1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine (PubChem CID 57035073) has the molecular formula C21H26Cl2N2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine
PubChem CID57035073
Molecular FormulaC21H26Cl2N2S
Molecular Weight409.43 g/mol
Exact Mass408.12
IUPAC Name1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine
SMILESCCCCCC/N=C/c1cc2c(s1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H26Cl2N2S/c1-3-4-5-6-9-24-12-16-11-17-18(13-25(2)14-21(17)26-16)15-7-8-19(22)20(23)10-15/h7-8,10-12,18H,3-6,9,13-14H2,1-2H3/b24-12+
InChIKeyAEDJBPIQYGHXHJ-WYMPLXKRSA-N
XLogP6.63
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine (CID 57035073) is 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine is CCCCCC/N=C/c1cc2c(s1)CN(C)CC2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine?
The InChIKey is AEDJBPIQYGHXHJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H26Cl2N2S/c1-3-4-5-6-9-24-12-16-11-17-18(13-25(2)14-21(17)26-16)15-7-8-19(22)20(23)10-15/h7-8,10-12,18H,3-6,9,13-14H2,1-2H3/b24-12+.
What are the key properties of 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine?
1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine has a molecular weight of 409.43 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-N-hexylmethanimine is sourced from PubChem (CID 57035073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).