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

C17H15ClF3N5O4S2 — CID 89036547

IUPAC5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)CCOC2S1(=O)=O
InChIInChI=1S/C17H15ClF3N5O4S2/c1-26-15(22)25-16(5-6-30-14(16)32(26,28)29)12-8(18)7-9(31-12)13(27)24-11-4-2-3-10(23-11)17(19,20)21/h2-4,7,14H,5-6H2,1H3,(H2,22,25)(H,23,24,27)/t14?,16-/m1/s1
InChIKeyFZGFZEVJWNWXMV-BZSJEYESSA-N
MW509.92 g/mol
LogP2.60
Rot. Bonds3

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

5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 89036547) has the molecular formula C17H15ClF3N5O4S2 and a molecular weight of 509.92 g/mol. Its IUPAC name is 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
PubChem CID89036547
Molecular FormulaC17H15ClF3N5O4S2
Molecular Weight509.92 g/mol
Exact Mass509.02
IUPAC Name5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)CCOC2S1(=O)=O
InChIInChI=1S/C17H15ClF3N5O4S2/c1-26-15(22)25-16(5-6-30-14(16)32(26,28)29)12-8(18)7-9(31-12)13(27)24-11-4-2-3-10(23-11)17(19,20)21/h2-4,7,14H,5-6H2,1H3,(H2,22,25)(H,23,24,27)/t14?,16-/m1/s1
InChIKeyFZGFZEVJWNWXMV-BZSJEYESSA-N
XLogP2.60
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 52.60
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-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (CID 89036547) is 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is CN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)CCOC2S1(=O)=O.
What is the InChIKey of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is FZGFZEVJWNWXMV-BZSJEYESSA-N. The full InChI is InChI=1S/C17H15ClF3N5O4S2/c1-26-15(22)25-16(5-6-30-14(16)32(26,28)29)12-8(18)7-9(31-12)13(27)24-11-4-2-3-10(23-11)17(19,20)21/h2-4,7,14H,5-6H2,1H3,(H2,22,25)(H,23,24,27)/t14?,16-/m1/s1.
What are the key properties of 5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 509.92 g/mol, XLogP of 2.60, 3 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-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 89036547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).