N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide

C25H24N4O3S — CID 135469864

IUPACN-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(CCc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C25H24N4O3S/c1-16(30)26-13-11-19-18-9-5-6-10-21(18)27-22(19)15-20-23(31)28-25(33)29(24(20)32)14-12-17-7-3-2-4-8-17/h2-10,15,32H,11-14H2,1H3,(H,26,30)(H,28,31,33)/b22-15-
InChIKeyLLGMHGLWKCJYRE-JCMHNJIXSA-N
MW460.56 g/mol
LogP2.21
Rot. Bonds7

About N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide

N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide (PubChem CID 135469864) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide
PubChem CID135469864
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(CCc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C25H24N4O3S/c1-16(30)26-13-11-19-18-9-5-6-10-21(18)27-22(19)15-20-23(31)28-25(33)29(24(20)32)14-12-17-7-3-2-4-8-17/h2-10,15,32H,11-14H2,1H3,(H,26,30)(H,28,31,33)/b22-15-
InChIKeyLLGMHGLWKCJYRE-JCMHNJIXSA-N
XLogP2.21
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2Z)-2-[(1-heptyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide
CID 135795868
N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide
CID 135795874
N-[2-[(2Z)-2-[(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide
CID 135521685
N-[2-[2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylidene]indol-3-yl]ethyl]acetamide
CID 1422174
N-[2-[(2Z)-2-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide
CID 135420738
N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide
CID 135474014
1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea
CID 2024389
4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate
CID 135974419
N-[2-[(2Z)-2-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-7-methylindol-3-yl]ethyl]acetamide
CID 135795782
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 135900843
5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 916363

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide (CID 135469864) is N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide is CC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(CCc2ccccc2)c(=S)[nH]c1=O.
What is the InChIKey of N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide?
The InChIKey is LLGMHGLWKCJYRE-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16(30)26-13-11-19-18-9-5-6-10-21(18)27-22(19)15-20-23(31)28-25(33)29(24(20)32)14-12-17-7-3-2-4-8-17/h2-10,15,32H,11-14H2,1H3,(H,26,30)(H,28,31,33)/b22-15-.
What are the key properties of N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide?
N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 135469864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).