4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine

C16H17ClN4O4S2 — CID 123995723

IUPAC4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOc1cncc(-c2cc(Cl)c(C34COCC3S(=O)(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C16H17ClN4O4S2/c1-21-15(18)20-16(8-25-7-13(16)27(21,22)23)14-11(17)4-12(26-14)9-3-10(24-2)6-19-5-9/h3-6,13H,7-8H2,1-2H3,(H2,18,20)
InChIKeyCMOSGQBJTYIOGF-UHFFFAOYSA-N
MW428.92 g/mol
LogP1.66
Rot. Bonds3

About 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine

4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 123995723) has the molecular formula C16H17ClN4O4S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID123995723
Molecular FormulaC16H17ClN4O4S2
Molecular Weight428.92 g/mol
Exact Mass428.04
IUPAC Name4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOc1cncc(-c2cc(Cl)c(C34COCC3S(=O)(=O)N(C)C(N)=N4)s2)c1
InChIInChI=1S/C16H17ClN4O4S2/c1-21-15(18)20-16(8-25-7-13(16)27(21,22)23)14-11(17)4-12(26-14)9-3-10(24-2)6-19-5-9/h3-6,13H,7-8H2,1-2H3,(H2,18,20)
InChIKeyCMOSGQBJTYIOGF-UHFFFAOYSA-N
XLogP1.66
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine (CID 123995723) is 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine is COc1cncc(-c2cc(Cl)c(C34COCC3S(=O)(=O)N(C)C(N)=N4)s2)c1.
What is the InChIKey of 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is CMOSGQBJTYIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S2/c1-21-15(18)20-16(8-25-7-13(16)27(21,22)23)14-11(17)4-12(26-14)9-3-10(24-2)6-19-5-9/h3-6,13H,7-8H2,1-2H3,(H2,18,20).
What are the key properties of 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine?
4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 428.92 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 123995723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).