(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C19H24ClFN4O4S2 — CID 135316859

About (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316859) has the molecular formula C19H24ClFN4O4S2 and a molecular weight of 491.01 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135316859
• Molecular Formula: C19H24ClFN4O4S2
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.09
• IUPAC Name: (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: CN(C)CCOc1ccc([C@@H]2C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)s1
• InChI: InChI=1S/C19H24ClFN4O4S2/c1-24(2)8-9-29-18-7-6-17(30-18)15-11-16(25(3)31(27,28)23-15)19(26)22-12-4-5-14(21)13(20)10-12/h4-7,10,15-16,23H,8-9,11H2,1-3H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: GRLDMNUFQRNQBE-JKSUJKDBSA-N
• XLogP: 2.70
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316859) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN(C)CCOc1ccc([C@@H]2C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)s1.

What is the InChIKey of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is GRLDMNUFQRNQBE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H24ClFN4O4S2/c1-24(2)8-9-29-18-7-6-17(30-18)15-11-16(25(3)31(27,28)23-15)19(26)22-12-4-5-14(21)13(20)10-12/h4-7,10,15-16,23H,8-9,11H2,1-3H3,(H,22,26)/t15-,16+/m0/s1.

What are the key properties of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-[2-(dimethylamino)ethoxy]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).