5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide

C19H20ClF3N4O3S2 — CID 89095373

About 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide (PubChem CID 89095373) has the molecular formula C19H20ClF3N4O3S2 and a molecular weight of 508.98 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide
• PubChem CID: 89095373
• Molecular Formula: C19H20ClF3N4O3S2
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.06
• IUPAC Name: 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide
• SMILES: CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccc(C(F)(F)F)cn3)cc2Cl)CS1(=O)=O
• InChI: InChI=1S/C19H20ClF3N4O3S2/c1-17(2)16(24)27-18(3,9-32(17,29)30)14-12(20)6-13(31-14)15(28)26-8-11-5-4-10(7-25-11)19(21,22)23/h4-7H,8-9H2,1-3H3,(H2,24,27)(H,26,28)/t18-/m0/s1
• InChIKey: DMVZVMCIEFGBAL-SFHVURJKSA-N
• XLogP: 3.52
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide (CID 89095373) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccc(C(F)(F)F)cn3)cc2Cl)CS1(=O)=O.

What is the InChIKey of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide?

The InChIKey is DMVZVMCIEFGBAL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3S2/c1-17(2)16(24)27-18(3,9-32(17,29)30)14-12(20)6-13(31-14)15(28)26-8-11-5-4-10(7-25-11)19(21,22)23/h4-7H,8-9H2,1-3H3,(H2,24,27)(H,26,28)/t18-/m0/s1.

What are the key properties of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide?

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide has a molecular weight of 508.98 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 89095373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).