N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

C22H18ClN3O3S — CID 53060518

IUPACN-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(c2cccs2)=Nc2ccccc21
InChIInChI=1S/C22H18ClN3O3S/c1-29-19-9-8-14(23)11-16(19)25-21(27)13-26-18-6-3-2-5-15(18)24-17(12-22(26)28)20-7-4-10-30-20/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyHQQZRZXSKAZLCB-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.91
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (PubChem CID 53060518) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
PubChem CID53060518
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(c2cccs2)=Nc2ccccc21
InChIInChI=1S/C22H18ClN3O3S/c1-29-19-9-8-14(23)11-16(19)25-21(27)13-26-18-6-3-2-5-15(18)24-17(12-22(26)28)20-7-4-10-30-20/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyHQQZRZXSKAZLCB-UHFFFAOYSA-N
XLogP4.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060531
N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53026685
N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060637
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084798
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-2-thiophen-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 46857537
N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952870
N-(5-chloro-2-methoxyphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043236
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53029066
N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 71822005

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (CID 53060518) is N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is COc1ccc(Cl)cc1NC(=O)CN1C(=O)CC(c2cccs2)=Nc2ccccc21.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The InChIKey is HQQZRZXSKAZLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-29-19-9-8-14(23)11-16(19)25-21(27)13-26-18-6-3-2-5-15(18)24-17(12-22(26)28)20-7-4-10-30-20/h2-11H,12-13H2,1H3,(H,25,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 53060518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).