(Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine

C32H36N4S — CID 167232176

IUPAC(Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine
SMILESC=N/N=C(/C)N1CC(CC(=C)CC)N=C(c2ccc(-c3ccc(C(=C)C)cc3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C32H36N4S/c1-9-21(4)18-29-19-36(24(7)35-33-8)32-30(22(5)23(6)37-32)31(34-29)28-16-14-27(15-17-28)26-12-10-25(11-13-26)20(2)3/h10-17,29H,2,4,8-9,18-19H2,1,3,5-7H3/b35-24-
InChIKeyLKYQUEVFLLOSNQ-BGDIREAQSA-N
MW508.74 g/mol
LogP8.48
Rot. Bonds7

About (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine

(Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine (PubChem CID 167232176) has the molecular formula C32H36N4S and a molecular weight of 508.74 g/mol. Its IUPAC name is (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine.

Molecular Properties

Compound Name(Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine
PubChem CID167232176
Molecular FormulaC32H36N4S
Molecular Weight508.74 g/mol
Exact Mass508.27
IUPAC Name(Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine
SMILESC=N/N=C(/C)N1CC(CC(=C)CC)N=C(c2ccc(-c3ccc(C(=C)C)cc3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C32H36N4S/c1-9-21(4)18-29-19-36(24(7)35-33-8)32-30(22(5)23(6)37-32)31(34-29)28-16-14-27(15-17-28)26-12-10-25(11-13-26)20(2)3/h10-17,29H,2,4,8-9,18-19H2,1,3,5-7H3/b35-24-
InChIKeyLKYQUEVFLLOSNQ-BGDIREAQSA-N
XLogP8.48
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine?
The IUPAC name of (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine (CID 167232176) is (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine.
What is the SMILES notation for (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine?
The canonical SMILES for (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine is C=N/N=C(/C)N1CC(CC(=C)CC)N=C(c2ccc(-c3ccc(C(=C)C)cc3)cc2)c2c1sc(C)c2C.
What is the InChIKey of (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine?
The InChIKey is LKYQUEVFLLOSNQ-BGDIREAQSA-N. The full InChI is InChI=1S/C32H36N4S/c1-9-21(4)18-29-19-36(24(7)35-33-8)32-30(22(5)23(6)37-32)31(34-29)28-16-14-27(15-17-28)26-12-10-25(11-13-26)20(2)3/h10-17,29H,2,4,8-9,18-19H2,1,3,5-7H3/b35-24-.
What are the key properties of (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine?
(Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine has a molecular weight of 508.74 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[6,7-dimethyl-3-(2-methylidenebutyl)-5-[4-(4-prop-1-en-2-ylphenyl)phenyl]-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine is sourced from PubChem (CID 167232176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).