N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

C25H25N3O4S — CID 53060637

IUPACN-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-15-10-18-20(11-16(15)2)28(25(30)13-19(27-18)23-6-5-9-33-23)14-24(29)26-17-7-8-21(31-3)22(12-17)32-4/h5-12H,13-14H2,1-4H3,(H,26,29)
InChIKeyJHIYNNAPJOHTBK-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.88
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (PubChem CID 53060637) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
PubChem CID53060637
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)cc1OC
InChIInChI=1S/C25H25N3O4S/c1-15-10-18-20(11-16(15)2)28(25(30)13-19(27-18)23-6-5-9-33-23)14-24(29)26-17-7-8-21(31-3)22(12-17)32-4/h5-12H,13-14H2,1-4H3,(H,26,29)
InChIKeyJHIYNNAPJOHTBK-UHFFFAOYSA-N
XLogP4.88
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060531
N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060518
2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53060696
7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one
CID 53060708
N-(3,4-dimethoxyphenyl)-2-(6-oxo-4-thiophen-2-ylpyrimidin-1-yl)acetamide
CID 121090785
2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-propan-2-ylacetamide
CID 53060535
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863
N-(3,4-dimethoxyphenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686783
N-(3,4-dimethoxyphenyl)-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylacetamide
CID 20900443
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53026685

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (CID 53060637) is N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is COc1ccc(NC(=O)CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The InChIKey is JHIYNNAPJOHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-10-18-20(11-16(15)2)28(25(30)13-19(27-18)23-6-5-9-33-23)14-24(29)26-17-7-8-21(31-3)22(12-17)32-4/h5-12H,13-14H2,1-4H3,(H,26,29).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 53060637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).