(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

C17H18BrN5OS2 — CID 161327116

About (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 161327116) has the molecular formula C17H18BrN5OS2 and a molecular weight of 452.40 g/mol. Its IUPAC name is (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 161327116
• Molecular Formula: C17H18BrN5OS2
• Molecular Weight: 452.40 g/mol
• Exact Mass: 451.01
• IUPAC Name: (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CN)c3)cc2Br)N=C(N)N1C
• InChI: InChI=1S/C17H18BrN5OS2/c1-17(10-26(3,24)23(2)16(20)22-17)15-13(18)7-14(25-15)12-6-11(4-5-19)8-21-9-12/h6-9H,3,10,19H2,1-2H3,(H2,20,22)/t17-,26?/m0/s1
• InChIKey: YKGNZTPDGGGXCI-WFFHQLTOSA-N
• XLogP: 1.95
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.40
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 161327116) is (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CN)c3)cc2Br)N=C(N)N1C.

What is the InChIKey of (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is YKGNZTPDGGGXCI-WFFHQLTOSA-N. The full InChI is InChI=1S/C17H18BrN5OS2/c1-17(10-26(3,24)23(2)16(20)22-17)15-13(18)7-14(25-15)12-6-11(4-5-19)8-21-9-12/h6-9H,3,10,19H2,1-2H3,(H2,20,22)/t17-,26?/m0/s1.

What are the key properties of (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 452.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 161327116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).