(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid

C22H22Cl2N4O4S2 — CID 118102771

About (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid

(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid (PubChem CID 118102771) has the molecular formula C22H22Cl2N4O4S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid
• PubChem CID: 118102771
• Molecular Formula: C22H22Cl2N4O4S2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.05
• IUPAC Name: (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCSC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H22Cl2N4O4S2/c1-2-32-22(31)17-15(10-28-6-8-33-11-16(28)21(29)30)26-19(20-25-5-7-34-20)27-18(17)13-4-3-12(23)9-14(13)24/h3-5,7,9,16,18H,2,6,8,10-11H2,1H3,(H,26,27)(H,29,30)/t16-,18-/m0/s1
• InChIKey: CYSOMRQBOYXORO-WMZOPIPTSA-N
• XLogP: 3.86
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid?

The IUPAC name of (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid (CID 118102771) is (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid.

What is the SMILES notation for (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid?

The canonical SMILES for (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid is CCOC(=O)C1=C(CN2CCSC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid?

The InChIKey is CYSOMRQBOYXORO-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S2/c1-2-32-22(31)17-15(10-28-6-8-33-11-16(28)21(29)30)26-19(20-25-5-7-34-20)27-18(17)13-4-3-12(23)9-14(13)24/h3-5,7,9,16,18H,2,6,8,10-11H2,1H3,(H,26,27)(H,29,30)/t16-,18-/m0/s1.

What are the key properties of (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid?

(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 541.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 118102771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).