methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

C19H19N3O4S — CID 53060941

IUPACmethyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)NCc2cccs2)c2ccccc2N1
InChIInChI=1S/C19H19N3O4S/c1-26-19(25)10-13-9-18(24)22(16-7-3-2-6-15(16)21-13)12-17(23)20-11-14-5-4-8-27-14/h2-9,21H,10-12H2,1H3,(H,20,23)
InChIKeyDLVYLCOONXBENL-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060941) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060941
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCOC(=O)CC1=CC(=O)N(CC(=O)NCc2cccs2)c2ccccc2N1
InChIInChI=1S/C19H19N3O4S/c1-26-19(25)10-13-9-18(24)22(16-7-3-2-6-15(16)21-13)12-17(23)20-11-14-5-4-8-27-14/h2-9,21H,10-12H2,1H3,(H,20,23)
InChIKeyDLVYLCOONXBENL-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060803
methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060785
2-(5,5-dioxophenothiazin-10-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20944781
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2691233
methyl 2-(7,8-dimethyl-2-oxo-1-phenacyl-5H-1,5-benzodiazepin-4-yl)acetate
CID 53005454
N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51138794
2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 17474057
ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061131
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 19055525
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060941) is methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is COC(=O)CC1=CC(=O)N(CC(=O)NCc2cccs2)c2ccccc2N1.
What is the InChIKey of methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is DLVYLCOONXBENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-26-19(25)10-13-9-18(24)22(16-7-3-2-6-15(16)21-13)12-17(23)20-11-14-5-4-8-27-14/h2-9,21H,10-12H2,1H3,(H,20,23).
What are the key properties of methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 385.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).