N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

C29H25ClFN5O2S2 — CID 23395812

IUPACN-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)s3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C29H25ClFN5O2S2/c1-35-15-20(13-33-35)12-22-16-36(29(34-28(22)38)39-18-19-2-8-24(31)9-3-19)17-27(37)32-14-25-10-11-26(40-25)21-4-6-23(30)7-5-21/h2-11,13,15-16H,12,14,17-18H2,1H3,(H,32,37)
InChIKeyLTBUOMUYODKZJG-UHFFFAOYSA-N
MW594.14 g/mol
LogP5.70
Rot. Bonds10

About N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 23395812) has the molecular formula C29H25ClFN5O2S2 and a molecular weight of 594.14 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
PubChem CID23395812
Molecular FormulaC29H25ClFN5O2S2
Molecular Weight594.14 g/mol
Exact Mass593.11
IUPAC NameN-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)s3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C29H25ClFN5O2S2/c1-35-15-20(13-33-35)12-22-16-36(29(34-28(22)38)39-18-19-2-8-24(31)9-3-19)17-27(37)32-14-25-10-11-26(40-25)21-4-6-23(30)7-5-21/h2-11,13,15-16H,12,14,17-18H2,1H3,(H,32,37)
InChIKeyLTBUOMUYODKZJG-UHFFFAOYSA-N
XLogP5.70
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (CID 23395812) is N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is Cn1cc(Cc2cn(CC(=O)NCc3ccc(-c4ccc(Cl)cc4)s3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is LTBUOMUYODKZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O2S2/c1-35-15-20(13-33-35)12-22-16-36(29(34-28(22)38)39-18-19-2-8-24(31)9-3-19)17-27(37)32-14-25-10-11-26(40-25)21-4-6-23(30)7-5-21/h2-11,13,15-16H,12,14,17-18H2,1H3,(H,32,37).
What are the key properties of N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 594.14 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 23395812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).