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

C19H22ClN5O4S2 — CID 89036688

IUPAC5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]34CCCOC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C19H22ClN5O4S2/c1-3-11-6-4-7-14(22-11)23-16(26)13-10-12(20)15(30-13)19-8-5-9-29-17(19)31(27,28)25(2)18(21)24-19/h4,6-7,10,17H,3,5,8-9H2,1-2H3,(H2,21,24)(H,22,23,26)/t17?,19-/m1/s1
InChIKeyAYIFFASYTBPFGT-WHCXFUJUSA-N
MW484.00 g/mol
LogP2.53
Rot. Bonds4

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

5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89036688) has the molecular formula C19H22ClN5O4S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89036688
Molecular FormulaC19H22ClN5O4S2
Molecular Weight484.00 g/mol
Exact Mass483.08
IUPAC Name5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]34CCCOC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C19H22ClN5O4S2/c1-3-11-6-4-7-14(22-11)23-16(26)13-10-12(20)15(30-13)19-8-5-9-29-17(19)31(27,28)25(2)18(21)24-19/h4,6-7,10,17H,3,5,8-9H2,1-2H3,(H2,21,24)(H,22,23,26)/t17?,19-/m1/s1
InChIKeyAYIFFASYTBPFGT-WHCXFUJUSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (CID 89036688) is 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is CCc1cccc(NC(=O)c2cc(Cl)c([C@]34CCCOC3S(=O)(=O)N(C)C(N)=N4)s2)n1.
What is the InChIKey of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is AYIFFASYTBPFGT-WHCXFUJUSA-N. The full InChI is InChI=1S/C19H22ClN5O4S2/c1-3-11-6-4-7-14(22-11)23-16(26)13-10-12(20)15(30-13)19-8-5-9-29-17(19)31(27,28)25(2)18(21)24-19/h4,6-7,10,17H,3,5,8-9H2,1-2H3,(H2,21,24)(H,22,23,26)/t17?,19-/m1/s1.
What are the key properties of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-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 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89036688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).