methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate

C21H20ClFN4O2S — CID 170208520

IUPACmethyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
SMILES[H]/N=C(\SC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H20ClFN4O2S/c1-29-18(28)10-8-16-20(24)27(21(25)30-2)17-9-7-12(22)11-14(17)19(26-16)13-5-3-4-6-15(13)23/h3-7,9,11,16,24-25H,8,10H2,1-2H3/b24-20+,25-21-/t16-/m0/s1
InChIKeyKASAYBIVAKFMGC-YHGWRFRFSA-N
MW446.94 g/mol
LogP4.73
Rot. Bonds4

About methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 170208520) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
PubChem CID170208520
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Namemethyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
SMILES[H]/N=C(\SC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H20ClFN4O2S/c1-29-18(28)10-8-16-20(24)27(21(25)30-2)17-9-7-12(22)11-14(17)19(26-16)13-5-3-4-6-15(13)23/h3-7,9,11,16,24-25H,8,10H2,1-2H3/b24-20+,25-21-/t16-/m0/s1
InChIKeyKASAYBIVAKFMGC-YHGWRFRFSA-N
XLogP4.73
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3S)-7-chloro-5-(2-chlorophenyl)-2-imino-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170207626
methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170207565
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262858
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)sulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080606
methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170208106
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 170545293
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080590
methyl 3-[(4S)-8-bromo-1-(cyclopropylmethylsulfanyl)-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080644
methyl 3-[(4S)-1-(2-aminoethylsulfanyl)-6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080591
methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080571

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate (CID 170208520) is methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate is [H]/N=C(\SC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
The InChIKey is KASAYBIVAKFMGC-YHGWRFRFSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c1-29-18(28)10-8-16-20(24)27(21(25)30-2)17-9-7-12(22)11-14(17)19(26-16)13-5-3-4-6-15(13)23/h3-7,9,11,16,24-25H,8,10H2,1-2H3/b24-20+,25-21-/t16-/m0/s1.
What are the key properties of methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 446.94 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-7-chloro-5-(2-fluorophenyl)-2-imino-1-(C-methylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 170208520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).