N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

C16H13N3O3S — CID 36667575

IUPACN-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESC#Cc1cccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1
InChIInChI=1S/C16H13N3O3S/c1-2-12-4-3-5-14(10-12)17-16(20)13-6-7-15-18-23(21,22)9-8-19(15)11-13/h1,3-7,10-11H,8-9H2,(H,17,20)
InChIKeyDDSXBYJOGRPBSE-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.10
Rot. Bonds2

About N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (PubChem CID 36667575) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
PubChem CID36667575
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESC#Cc1cccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1
InChIInChI=1S/C16H13N3O3S/c1-2-12-4-3-5-14(10-12)17-16(20)13-6-7-15-18-23(21,22)9-8-19(15)11-13/h1,3-7,10-11H,8-9H2,(H,17,20)
InChIKeyDDSXBYJOGRPBSE-UHFFFAOYSA-N
XLogP1.10
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (CID 36667575) is N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is C#Cc1cccc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is DDSXBYJOGRPBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-2-12-4-3-5-14(10-12)17-16(20)13-6-7-15-18-23(21,22)9-8-19(15)11-13/h1,3-7,10-11H,8-9H2,(H,17,20).
What are the key properties of N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 327.37 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 36667575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).