(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one

C21H16N2OS — CID 15167795

IUPAC(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one
SMILESCN1C(=O)/C(=C\c2ccsc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16N2OS/c1-23-19-10-6-5-9-17(19)20(16-7-3-2-4-8-16)22-18(21(23)24)13-15-11-12-25-14-15/h2-14H,1H3/b18-13+
InChIKeyBLZAGSMIZITJHD-QGOAFFKASA-N
MW344.44 g/mol
LogP4.60
Rot. Bonds2

About (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one

(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one (PubChem CID 15167795) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one
PubChem CID15167795
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one
SMILESCN1C(=O)/C(=C\c2ccsc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16N2OS/c1-23-19-10-6-5-9-17(19)20(16-7-3-2-4-8-16)22-18(21(23)24)13-15-11-12-25-14-15/h2-14H,1H3/b18-13+
InChIKeyBLZAGSMIZITJHD-QGOAFFKASA-N
XLogP4.60
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one?
The IUPAC name of (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one (CID 15167795) is (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one?
The canonical SMILES for (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one is CN1C(=O)/C(=C\c2ccsc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one?
The InChIKey is BLZAGSMIZITJHD-QGOAFFKASA-N. The full InChI is InChI=1S/C21H16N2OS/c1-23-19-10-6-5-9-17(19)20(16-7-3-2-4-8-16)22-18(21(23)24)13-15-11-12-25-14-15/h2-14H,1H3/b18-13+.
What are the key properties of (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one?
(3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one has a molecular weight of 344.44 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-5-phenyl-3-(thiophen-3-ylmethylidene)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15167795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).