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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide

C17H15ClF3N5O4S2 — CID 71469137

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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)COCC2S1(=O)=O
InChIInChI=1S/C17H15ClF3N5O4S2/c1-26-15(22)25-16(7-30-6-11(16)32(26,28)29)13-8(18)5-9(31-13)14(27)24-12-4-2-3-10(23-12)17(19,20)21/h2-5,11H,6-7H2,1H3,(H2,22,25)(H,23,24,27)/t11?,16-/m0/s1
InChIKeyJTCSBDQPDAOAAR-NBFOKTCDSA-N
MW509.92 g/mol
LogP2.25
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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 71469137) has the molecular formula C17H15ClF3N5O4S2 and a molecular weight of 509.92 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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
PubChem CID71469137
Molecular FormulaC17H15ClF3N5O4S2
Molecular Weight509.92 g/mol
Exact Mass509.02
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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)F)n4)cc3Cl)COCC2S1(=O)=O
InChIInChI=1S/C17H15ClF3N5O4S2/c1-26-15(22)25-16(7-30-6-11(16)32(26,28)29)13-8(18)5-9(31-13)14(27)24-12-4-2-3-10(23-12)17(19,20)21/h2-5,11H,6-7H2,1H3,(H2,22,25)(H,23,24,27)/t11?,16-/m0/s1
InChIKeyJTCSBDQPDAOAAR-NBFOKTCDSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (CID 71469137) 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-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is CN1C(N)=N[C@@]2(c3sc(C(=O)Nc4cccc(C(F)(F)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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is JTCSBDQPDAOAAR-NBFOKTCDSA-N. The full InChI is InChI=1S/C17H15ClF3N5O4S2/c1-26-15(22)25-16(7-30-6-11(16)32(26,28)29)13-8(18)5-9(31-13)14(27)24-12-4-2-3-10(23-12)17(19,20)21/h2-5,11H,6-7H2,1H3,(H2,22,25)(H,23,24,27)/t11?,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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 509.92 g/mol, XLogP of 2.25, 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-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 71469137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).