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

C16H15ClFN5O4S2 — CID 71469136

IUPAC5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(F)n4)cc3Cl)COCC2S1(=O)=O
InChIInChI=1S/C16H15ClFN5O4S2/c1-23-15(19)22-16(7-27-6-10(16)29(23,25)26)13-8(17)5-9(28-13)14(24)21-12-4-2-3-11(18)20-12/h2-5,10H,6-7H2,1H3,(H2,19,22)(H,20,21,24)/t10?,16-/m0/s1
InChIKeyKSCYNLBJPWXQPE-CSPPYYTDSA-N
MW459.91 g/mol
LogP1.37
Rot. Bonds3

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

5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 71469136) has the molecular formula C16H15ClFN5O4S2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID71469136
Molecular FormulaC16H15ClFN5O4S2
Molecular Weight459.91 g/mol
Exact Mass459.02
IUPAC Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(F)n4)cc3Cl)COCC2S1(=O)=O
InChIInChI=1S/C16H15ClFN5O4S2/c1-23-15(19)22-16(7-27-6-10(16)29(23,25)26)13-8(17)5-9(28-13)14(24)21-12-4-2-3-11(18)20-12/h2-5,10H,6-7H2,1H3,(H2,19,22)(H,20,21,24)/t10?,16-/m0/s1
InChIKeyKSCYNLBJPWXQPE-CSPPYYTDSA-N
XLogP1.37
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide (CID 71469136) is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide is CN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(F)n4)cc3Cl)COCC2S1(=O)=O.
What is the InChIKey of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is KSCYNLBJPWXQPE-CSPPYYTDSA-N. The full InChI is InChI=1S/C16H15ClFN5O4S2/c1-23-15(19)22-16(7-27-6-10(16)29(23,25)26)13-8(17)5-9(28-13)14(24)21-12-4-2-3-11(18)20-12/h2-5,10H,6-7H2,1H3,(H2,19,22)(H,20,21,24)/t10?,16-/m0/s1.
What are the key properties of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide?
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 71469136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).