(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H17BrN2O2S — CID 7560327

IUPAC(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O2S/c1-12-10-17(22)20-15-4-2-3-5-16(15)21(12)18(23)11-24-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyUZWOSPDRFBLYEP-LBPRGKRZSA-N
MW405.32 g/mol
LogP4.31
Rot. Bonds3

About (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 7560327) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID7560327
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O2S/c1-12-10-17(22)20-15-4-2-3-5-16(15)21(12)18(23)11-24-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyUZWOSPDRFBLYEP-LBPRGKRZSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072
4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805313
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604
5-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25162937
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4S)-5-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560949
(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25484630
(4S)-5-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40657195
(4S)-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41252413
N-(4-bromophenyl)-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide
CID 42927833
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 7560327) is (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is UZWOSPDRFBLYEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12-10-17(22)20-15-4-2-3-5-16(15)21(12)18(23)11-24-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 405.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 7560327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).