methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C21H19ClFN3O3S — CID 95066106

IUPACmethyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1
InChIInChI=1S/C21H19ClFN3O3S/c1-12(21(28)26-16-8-7-13(23)9-15(16)22)30-19-10-14(11-20(27)29-2)24-17-5-3-4-6-18(17)25-19/h3-10,12,24H,11H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyDIGFCBDANLEEPY-GFCCVEGCSA-N
MW447.92 g/mol
LogP5.14
Rot. Bonds5

About methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 95066106) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID95066106
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Namemethyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1
InChIInChI=1S/C21H19ClFN3O3S/c1-12(21(28)26-16-8-7-13(23)9-15(16)22)30-19-10-14(11-20(27)29-2)24-17-5-3-4-6-18(17)25-19/h3-10,12,24H,11H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyDIGFCBDANLEEPY-GFCCVEGCSA-N
XLogP5.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066088
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066139
methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061001
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062
ethyl 2-[4-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061146
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9272935
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7994650
N-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 47365076

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 95066106) is methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(S[C@H](C)C(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1.
What is the InChIKey of methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is DIGFCBDANLEEPY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-12(21(28)26-16-8-7-13(23)9-15(16)22)30-19-10-14(11-20(27)29-2)24-17-5-3-4-6-18(17)25-19/h3-10,12,24H,11H2,1-2H3,(H,26,28)/t12-/m1/s1.
What are the key properties of methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 447.92 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 95066106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).