methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C17H21N3O3S — CID 53061001

IUPACmethyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)NC(C)C)=Nc2ccccc2N1
InChIInChI=1S/C17H21N3O3S/c1-11(2)18-15(21)10-24-16-8-12(9-17(22)23-3)19-13-6-4-5-7-14(13)20-16/h4-8,11,19H,9-10H2,1-3H3,(H,18,21)
InChIKeyMRRKYWBHEDETOZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.85
Rot. Bonds5

About methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061001) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061001
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)NC(C)C)=Nc2ccccc2N1
InChIInChI=1S/C17H21N3O3S/c1-11(2)18-15(21)10-24-16-8-12(9-17(22)23-3)19-13-6-4-5-7-14(13)20-16/h4-8,11,19H,9-10H2,1-3H3,(H,18,21)
InChIKeyMRRKYWBHEDETOZ-UHFFFAOYSA-N
XLogP2.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066112
methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
CID 53033481
methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53060977
ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061096
methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066088
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062
ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061093
ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066106
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 166604017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061001) is methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(SCC(=O)NC(C)C)=Nc2ccccc2N1.
What is the InChIKey of methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is MRRKYWBHEDETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(2)18-15(21)10-24-16-8-12(9-17(22)23-3)19-13-6-4-5-7-14(13)20-16/h4-8,11,19H,9-10H2,1-3H3,(H,18,21).
What are the key properties of methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 347.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).