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

C17H18ClFN4O3S2 — CID 89095417

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H18ClFN4O3S2/c1-16(2)15(20)23-17(3,8-28(16,25)26)13-9(18)7-10(27-13)14(24)22-12-6-4-5-11(19)21-12/h4-7H,8H2,1-3H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1
InChIKeyOIWOEZTZAQBFIX-KRWDZBQOSA-N
MW444.94 g/mol
LogP2.97
Rot. Bonds3

About 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-fluoro-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-fluoro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89095417) has the molecular formula C17H18ClFN4O3S2 and a molecular weight of 444.94 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-fluoro-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-fluoro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89095417
Molecular FormulaC17H18ClFN4O3S2
Molecular Weight444.94 g/mol
Exact Mass444.05
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2sc(C(=O)Nc3cccc(F)n3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H18ClFN4O3S2/c1-16(2)15(20)23-17(3,8-28(16,25)26)13-9(18)7-10(27-13)14(24)22-12-6-4-5-11(19)21-12/h4-7H,8H2,1-3H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1
InChIKeyOIWOEZTZAQBFIX-KRWDZBQOSA-N
XLogP2.97
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-fluoro-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-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-fluoro-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-fluoro-2-pyridinyl)thiophene-2-carboxamide (CID 89095417) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-fluoro-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-fluoro-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-fluoro-2-pyridinyl)thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)Nc3cccc(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-fluoro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is OIWOEZTZAQBFIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClFN4O3S2/c1-16(2)15(20)23-17(3,8-28(16,25)26)13-9(18)7-10(27-13)14(24)22-12-6-4-5-11(19)21-12/h4-7H,8H2,1-3H3,(H2,20,23)(H,21,22,24)/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-fluoro-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-fluoro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 2.97, 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-fluoro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89095417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).