2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide

C29H31ClN4O5S — CID 90013847

About 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide

2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide (PubChem CID 90013847) has the molecular formula C29H31ClN4O5S and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide.

Molecular Properties

• Compound Name: 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide
• PubChem CID: 90013847
• Molecular Formula: C29H31ClN4O5S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.17
• IUPAC Name: 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide
• SMILES: NC(=O)CN(Cc1ccc2c(c1)CCC(c1c(OCc3ccc(Cl)cn3)cc[nH]c1=O)=C2)C1CCSC(O)(O)C1
• InChI: InChI=1S/C29H31ClN4O5S/c30-22-5-6-23(33-14-22)17-39-25-7-9-32-28(36)27(25)21-4-3-19-11-18(1-2-20(19)12-21)15-34(16-26(31)35)24-8-10-40-29(37,38)13-24/h1-2,5-7,9,11-12,14,24,37-38H,3-4,8,10,13,15-17H2,(H2,31,35)(H,32,36)
• InChIKey: QYAKLZFBSZHUGX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 141.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide?

The IUPAC name of 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide (CID 90013847) is 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide.

What is the SMILES notation for 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide?

The canonical SMILES for 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide is NC(=O)CN(Cc1ccc2c(c1)CCC(c1c(OCc3ccc(Cl)cn3)cc[nH]c1=O)=C2)C1CCSC(O)(O)C1.

What is the InChIKey of 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide?

The InChIKey is QYAKLZFBSZHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S/c30-22-5-6-23(33-14-22)17-39-25-7-9-32-28(36)27(25)21-4-3-19-11-18(1-2-20(19)12-21)15-34(16-26(31)35)24-8-10-40-29(37,38)13-24/h1-2,5-7,9,11-12,14,24,37-38H,3-4,8,10,13,15-17H2,(H2,31,35)(H,32,36).

What are the key properties of 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide?

2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide has a molecular weight of 583.11 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1H-pyridin-3-yl]-7,8-dihydronaphthalen-2-yl]methyl-(2,2-dihydroxythian-4-yl)amino]acetamide is sourced from PubChem (CID 90013847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).