5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

C19H22ClN5O4S2 — CID 78077550

IUPAC5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c(C34COCCC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C19H22ClN5O4S2/c1-3-11-5-4-6-15(22-11)23-17(26)13-9-12(20)16(30-13)19-10-29-8-7-14(19)31(27,28)25(2)18(21)24-19/h4-6,9,14H,3,7-8,10H2,1-2H3,(H2,21,24)(H,22,23,26)
InChIKeyDUXKUHRTNQVICH-UHFFFAOYSA-N
MW484.00 g/mol
LogP2.19
Rot. Bonds4

About 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 78077550) has the molecular formula C19H22ClN5O4S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID78077550
Molecular FormulaC19H22ClN5O4S2
Molecular Weight484.00 g/mol
Exact Mass483.08
IUPAC Name5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c(C34COCCC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C19H22ClN5O4S2/c1-3-11-5-4-6-15(22-11)23-17(26)13-9-12(20)16(30-13)19-10-29-8-7-14(19)31(27,28)25(2)18(21)24-19/h4-6,9,14H,3,7-8,10H2,1-2H3,(H2,21,24)(H,22,23,26)
InChIKeyDUXKUHRTNQVICH-UHFFFAOYSA-N
XLogP2.19
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (CID 78077550) is 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is CCc1cccc(NC(=O)c2cc(Cl)c(C34COCCC3S(=O)(=O)N(C)C(N)=N4)s2)n1.
What is the InChIKey of 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is DUXKUHRTNQVICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S2/c1-3-11-5-4-6-15(22-11)23-17(26)13-9-12(20)16(30-13)19-10-29-8-7-14(19)31(27,28)25(2)18(21)24-19/h4-6,9,14H,3,7-8,10H2,1-2H3,(H2,21,24)(H,22,23,26).
What are the key properties of 5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 2.19, 4 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-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 78077550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).