(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one

C18H23BrN2O3S — CID 44601994

IUPAC(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C18H23BrN2O3S/c1-4-9-20-10-11-25(23,24)21(17(18(20)22)12-14(2)3)13-15-5-7-16(19)8-6-15/h1,5-8,14,17H,9-13H2,2-3H3/t17-/m0/s1
InChIKeyZMLUPGCGZXEVIF-KRWDZBQOSA-N
MW427.36 g/mol
LogP2.47
Rot. Bonds5

About (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one

(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one (PubChem CID 44601994) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
PubChem CID44601994
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Name(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C18H23BrN2O3S/c1-4-9-20-10-11-25(23,24)21(17(18(20)22)12-14(2)3)13-15-5-7-16(19)8-6-15/h1,5-8,14,17H,9-13H2,2-3H3/t17-/m0/s1
InChIKeyZMLUPGCGZXEVIF-KRWDZBQOSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The IUPAC name of (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one (CID 44601994) is (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one is C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The InChIKey is ZMLUPGCGZXEVIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-4-9-20-10-11-25(23,24)21(17(18(20)22)12-14(2)3)13-15-5-7-16(19)8-6-15/h1,5-8,14,17H,9-13H2,2-3H3/t17-/m0/s1.
What are the key properties of (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
(3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one has a molecular weight of 427.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 44601994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).