7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H19BrN2O3S — CID 23933576

IUPAC7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2cccs2)cc1
InChIInChI=1S/C22H19BrN2O3S/c1-28-16-7-4-14(5-8-16)11-21(27)25-13-20(26)24-18-9-6-15(23)12-17(18)22(25)19-3-2-10-29-19/h2-10,12,22H,11,13H2,1H3,(H,24,26)
InChIKeyIKKVSCYOPLGKIX-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.63
Rot. Bonds4

About 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 23933576) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID23933576
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2cccs2)cc1
InChIInChI=1S/C22H19BrN2O3S/c1-28-16-7-4-14(5-8-16)11-21(27)25-13-20(26)24-18-9-6-15(23)12-17(18)22(25)19-3-2-10-29-19/h2-10,12,22H,11,13H2,1H3,(H,24,26)
InChIKeyIKKVSCYOPLGKIX-UHFFFAOYSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 23933576) is 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1ccc(CC(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2cccs2)cc1.
What is the InChIKey of 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IKKVSCYOPLGKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-28-16-7-4-14(5-8-16)11-21(27)25-13-20(26)24-18-9-6-15(23)12-17(18)22(25)19-3-2-10-29-19/h2-10,12,22H,11,13H2,1H3,(H,24,26).
What are the key properties of 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 471.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-(4-methoxyphenyl)acetyl]-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23933576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).