5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide

C16H15ClFN5O2S2 — CID 130395002

IUPAC5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCN1SC2OCCC2(c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)N=C1N
InChIInChI=1S/C16H15ClFN5O2S2/c1-23-15(19)22-16(5-6-25-14(16)27-23)12-8(17)7-9(26-12)13(24)21-11-4-2-3-10(18)20-11/h2-4,7,14H,5-6H2,1H3,(H2,19,22)(H,20,21,24)
InChIKeyHWNJEWRNCSQNSO-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.04
Rot. Bonds3

About 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide

5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 130395002) has the molecular formula C16H15ClFN5O2S2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID130395002
Molecular FormulaC16H15ClFN5O2S2
Molecular Weight427.91 g/mol
Exact Mass427.03
IUPAC Name5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCN1SC2OCCC2(c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)N=C1N
InChIInChI=1S/C16H15ClFN5O2S2/c1-23-15(19)22-16(5-6-25-14(16)27-23)12-8(17)7-9(26-12)13(24)21-11-4-2-3-10(18)20-11/h2-4,7,14H,5-6H2,1H3,(H2,19,22)(H,20,21,24)
InChIKeyHWNJEWRNCSQNSO-UHFFFAOYSA-N
XLogP3.04
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide (CID 130395002) is 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide is CN1SC2OCCC2(c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)N=C1N.
What is the InChIKey of 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is HWNJEWRNCSQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2S2/c1-23-15(19)22-16(5-6-25-14(16)27-23)12-8(17)7-9(26-12)13(24)21-11-4-2-3-10(18)20-11/h2-4,7,14H,5-6H2,1H3,(H2,19,22)(H,20,21,24).
What are the key properties of 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 130395002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).