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

C18H18ClF3N4O3S2 — CID 66563597

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)Nc3cccc(C(F)(F)F)n3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H18ClF3N4O3S2/c1-16(2)15(23)26-17(3,8-31(16,28)29)13-9(19)7-10(30-13)14(27)25-12-6-4-5-11(24-12)18(20,21)22/h4-7H,8H2,1-3H3,(H2,23,26)(H,24,25,27)/t17-/m0/s1
InChIKeyWQCJARJMGDTQLH-KRWDZBQOSA-N
MW494.95 g/mol
LogP3.85
Rot. Bonds3

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

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 66563597) has the molecular formula C18H18ClF3N4O3S2 and a molecular weight of 494.95 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-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
PubChem CID66563597
Molecular FormulaC18H18ClF3N4O3S2
Molecular Weight494.95 g/mol
Exact Mass494.05
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)Nc3cccc(C(F)(F)F)n3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H18ClF3N4O3S2/c1-16(2)15(23)26-17(3,8-31(16,28)29)13-9(19)7-10(30-13)14(27)25-12-6-4-5-11(24-12)18(20,21)22/h4-7H,8H2,1-3H3,(H2,23,26)(H,24,25,27)/t17-/m0/s1
InChIKeyWQCJARJMGDTQLH-KRWDZBQOSA-N
XLogP3.85
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide (CID 66563597) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]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-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)Nc3cccc(C(F)(F)F)n3)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-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is WQCJARJMGDTQLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3S2/c1-16(2)15(23)26-17(3,8-31(16,28)29)13-9(19)7-10(30-13)14(27)25-12-6-4-5-11(24-12)18(20,21)22/h4-7H,8H2,1-3H3,(H2,23,26)(H,24,25,27)/t17-/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-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide?
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 494.95 g/mol, XLogP of 3.85, 3 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-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 66563597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).