5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

C50H40Cl4N6O7S2 — CID 142298831

About 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 142298831) has the molecular formula C50H40Cl4N6O7S2 and a molecular weight of 1042.85 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 142298831
• Molecular Formula: C50H40Cl4N6O7S2
• Molecular Weight: 1042.85 g/mol
• Exact Mass: 1040.12
• IUPAC Name: 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCS(=O)CC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCSCC2)c1
• InChI: InChI=1S/C50H40Cl4N6O7S2/c51-41-17-39(49(61)59-7-11-68-12-8-59)43(64-27-33-15-31(21-55)23-57-25-33)19-45(41)66-29-35-3-1-5-37(47(35)53)38-6-2-4-36(48(38)54)30-67-46-20-44(65-28-34-16-32(22-56)24-58-26-34)40(18-42(46)52)50(62)60-9-13-69(63)14-10-60/h1-6,15-20,23-26H,7-14,27-30H2
• InChIKey: RCDCTFMYTUTGBT-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 167.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.85
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 142298831) is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCS(=O)CC6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCSCC2)c1.

What is the InChIKey of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is RCDCTFMYTUTGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40Cl4N6O7S2/c51-41-17-39(49(61)59-7-11-68-12-8-59)43(64-27-33-15-31(21-55)23-57-25-33)19-45(41)66-29-35-3-1-5-37(47(35)53)38-6-2-4-36(48(38)54)30-67-46-20-44(65-28-34-16-32(22-56)24-58-26-34)40(18-42(46)52)50(62)60-9-13-69(63)14-10-60/h1-6,15-20,23-26H,7-14,27-30H2.

What are the key properties of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 1042.85 g/mol, XLogP of 10.21, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(1-oxo-1,4-thiazinane-4-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(thiomorpholine-4-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 142298831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).