N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene

C28H39N3S — CID 142563375

IUPACN,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene
SMILESC=C(C)CC(C)(C)C.C=C(C)N1/C(=N/C)CN=C(c2ccc(C)cc2)c2c1sc(C)c2C
InChIInChI=1S/C20H23N3S.C8H16/c1-12(2)23-17(21-6)11-22-19(16-9-7-13(3)8-10-16)18-14(4)15(5)24-20(18)23;1-7(2)6-8(3,4)5/h7-10H,1,11H2,2-6H3;1,6H2,2-5H3/b21-17+;
InChIKeyXGAFRNJQWXSFLW-DIRYEVLESA-N
MW449.71 g/mol
LogP7.89
Rot. Bonds3

About N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene

N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene (PubChem CID 142563375) has the molecular formula C28H39N3S and a molecular weight of 449.71 g/mol. Its IUPAC name is N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene.

Molecular Properties

Compound NameN,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene
PubChem CID142563375
Molecular FormulaC28H39N3S
Molecular Weight449.71 g/mol
Exact Mass449.29
IUPAC NameN,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene
SMILESC=C(C)CC(C)(C)C.C=C(C)N1/C(=N/C)CN=C(c2ccc(C)cc2)c2c1sc(C)c2C
InChIInChI=1S/C20H23N3S.C8H16/c1-12(2)23-17(21-6)11-22-19(16-9-7-13(3)8-10-16)18-14(4)15(5)24-20(18)23;1-7(2)6-8(3,4)5/h7-10H,1,11H2,2-6H3;1,6H2,2-5H3/b21-17+;
InChIKeyXGAFRNJQWXSFLW-DIRYEVLESA-N
XLogP7.89
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.71
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene?
The IUPAC name of N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene (CID 142563375) is N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene.
What is the SMILES notation for N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene?
The canonical SMILES for N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene is C=C(C)CC(C)(C)C.C=C(C)N1/C(=N/C)CN=C(c2ccc(C)cc2)c2c1sc(C)c2C.
What is the InChIKey of N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene?
The InChIKey is XGAFRNJQWXSFLW-DIRYEVLESA-N. The full InChI is InChI=1S/C20H23N3S.C8H16/c1-12(2)23-17(21-6)11-22-19(16-9-7-13(3)8-10-16)18-14(4)15(5)24-20(18)23;1-7(2)6-8(3,4)5/h7-10H,1,11H2,2-6H3;1,6H2,2-5H3/b21-17+;.
What are the key properties of N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene?
N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene has a molecular weight of 449.71 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,6,7-trimethyl-5-(4-methylphenyl)-1-prop-1-en-2-yl-3H-thieno[2,3-e][1,4]diazepin-2-imine;2,4,4-trimethylpent-1-ene is sourced from PubChem (CID 142563375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).