tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate

C27H33ClFN5O5S — CID 142566442

About tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate (PubChem CID 142566442) has the molecular formula C27H33ClFN5O5S and a molecular weight of 594.11 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate
• PubChem CID: 142566442
• Molecular Formula: C27H33ClFN5O5S
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.19
• IUPAC Name: tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate
• SMILES: COc1c(NC(=S)C2=C(NCc3ccncc3OCCN(C)C(=O)OC(C)(C)C)CCNC2=O)ccc(F)c1Cl
• InChI: InChI=1S/C27H33ClFN5O5S/c1-27(2,3)39-26(36)34(4)12-13-38-20-15-30-10-8-16(20)14-32-18-9-11-31-24(35)21(18)25(40)33-19-7-6-17(29)22(28)23(19)37-5/h6-8,10,15,32H,9,11-14H2,1-5H3,(H,31,35)(H,33,40)
• InChIKey: LVTLNNIGFNEOMQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate (CID 142566442) is tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate is COc1c(NC(=S)C2=C(NCc3ccncc3OCCN(C)C(=O)OC(C)(C)C)CCNC2=O)ccc(F)c1Cl.

What is the InChIKey of tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?

The InChIKey is LVTLNNIGFNEOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O5S/c1-27(2,3)39-26(36)34(4)12-13-38-20-15-30-10-8-16(20)14-32-18-9-11-31-24(35)21(18)25(40)33-19-7-6-17(29)22(28)23(19)37-5/h6-8,10,15,32H,9,11-14H2,1-5H3,(H,31,35)(H,33,40).

What are the key properties of tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate has a molecular weight of 594.11 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[[5-[(3-chloro-4-fluoro-2-methoxyphenyl)carbamothioyl]-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 142566442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).