N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide

C26H27N3O3S — CID 46868740

IUPACN-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C(=O)Nc2sc(-c3ccccc3)cc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)28-23(31)21-22(30)27-24-19(16-20(33-24)18-12-8-5-9-13-18)25(32)29(21)15-14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyRIPCTEOHSGSBTE-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.34
Rot. Bonds5

About N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide

N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide (PubChem CID 46868740) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide
PubChem CID46868740
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide
SMILESCC(C)(C)NC(=O)C1C(=O)Nc2sc(-c3ccccc3)cc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-26(2,3)28-23(31)21-22(30)27-24-19(16-20(33-24)18-12-8-5-9-13-18)25(32)29(21)15-14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyRIPCTEOHSGSBTE-UHFFFAOYSA-N
XLogP4.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide?
The IUPAC name of N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide (CID 46868740) is N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide?
The canonical SMILES for N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide is CC(C)(C)NC(=O)C1C(=O)Nc2sc(-c3ccccc3)cc2C(=O)N1CCc1ccccc1.
What is the InChIKey of N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide?
The InChIKey is RIPCTEOHSGSBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-26(2,3)28-23(31)21-22(30)27-24-19(16-20(33-24)18-12-8-5-9-13-18)25(32)29(21)15-14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide?
N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,5-dioxo-7-phenyl-4-(2-phenylethyl)-1,3-dihydrothieno[2,3-e][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 46868740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).