2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C22H18BrN3O2S2 — CID 53026702

IUPAC2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)c1
InChIInChI=1S/C22H18BrN3O2S2/c1-29-15-6-4-5-14(11-15)24-21(27)13-26-18-8-3-2-7-16(18)25-17(12-22(26)28)19-9-10-20(23)30-19/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyAYKBVFZXMCHHLZ-UHFFFAOYSA-N
MW500.44 g/mol
LogP5.73
Rot. Bonds5

About 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53026702) has the molecular formula C22H18BrN3O2S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53026702
Molecular FormulaC22H18BrN3O2S2
Molecular Weight500.44 g/mol
Exact Mass499.00
IUPAC Name2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)c1
InChIInChI=1S/C22H18BrN3O2S2/c1-29-15-6-4-5-14(11-15)24-21(27)13-26-18-8-3-2-7-16(18)25-17(12-22(26)28)19-9-10-20(23)30-19/h2-11H,12-13H2,1H3,(H,24,27)
InChIKeyAYKBVFZXMCHHLZ-UHFFFAOYSA-N
XLogP5.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53060573
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53026685
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342407
N-(3-methylsulfanylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 6460021
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53026711
N-(3-methylsulfanylphenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548644
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53028982
2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53109283
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 53026702) is 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2C(=O)CC(c3ccc(Br)s3)=Nc3ccccc32)c1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is AYKBVFZXMCHHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S2/c1-29-15-6-4-5-14(11-15)24-21(27)13-26-18-8-3-2-7-16(18)25-17(12-22(26)28)19-9-10-20(23)30-19/h2-11H,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 500.44 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53026702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).