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

C17H20ClN5O3S2 — CID 90137856

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

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 90137856) has the molecular formula C17H20ClN5O3S2 and a molecular weight of 441.97 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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 90137856
• Molecular Formula: C17H20ClN5O3S2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.07
• IUPAC Name: 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
• SMILES: CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccncn3)cc2Cl)CS1(=O)=O
• InChI: InChI=1S/C17H20ClN5O3S2/c1-16(2)15(19)23-17(3,8-28(16,25)26)13-11(18)6-12(27-13)14(24)21-7-10-4-5-20-9-22-10/h4-6,9H,7-8H2,1-3H3,(H2,19,23)(H,21,24)/t17-/m0/s1
• InChIKey: VALDWZJEAQMPKO-KRWDZBQOSA-N
• XLogP: 1.90
• TPSA: 127.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide (CID 90137856) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2sc(C(=O)NCc3ccncn3)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide?

The InChIKey is VALDWZJEAQMPKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20ClN5O3S2/c1-16(2)15(19)23-17(3,8-28(16,25)26)13-11(18)6-12(27-13)14(24)21-7-10-4-5-20-9-22-10/h4-6,9H,7-8H2,1-3H3,(H2,19,23)(H,21,24)/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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide?

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 441.97 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 90137856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).