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

C26H26N4O3S — CID 135795874

IUPACN-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCC1=c2ccccc2=N/C1=C\c1c(O)n(CCc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C26H26N4O3S/c1-17(31)29(2)14-13-20-19-10-6-7-11-22(19)27-23(20)16-21-24(32)28-26(34)30(25(21)33)15-12-18-8-4-3-5-9-18/h3-11,16,33H,12-15H2,1-2H3,(H,28,32,34)/b23-16-
InChIKeyMTPOIHZXDMJASH-KQWNVCNZSA-N
MW474.59 g/mol
LogP2.55
Rot. Bonds7

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

N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide (PubChem CID 135795874) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 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]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide
PubChem CID135795874
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCC1=c2ccccc2=N/C1=C\c1c(O)n(CCc2ccccc2)c(=S)[nH]c1=O
InChIInChI=1S/C26H26N4O3S/c1-17(31)29(2)14-13-20-19-10-6-7-11-22(19)27-23(20)16-21-24(32)28-26(34)30(25(21)33)15-12-18-8-4-3-5-9-18/h3-11,16,33H,12-15H2,1-2H3,(H,28,32,34)/b23-16-
InChIKeyMTPOIHZXDMJASH-KQWNVCNZSA-N
XLogP2.55
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]acetamide
CID 135469864
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-[(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-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide
CID 135474014
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 135900843
acetic acid;3-[4-hydroxy-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
CID 135691190
5-(benzimidazol-2-ylidenemethyl)-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 916363
N,N,5-trimethyl-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 3415174
4-[2-[(2Z)-2-[(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethylamino]-4-oxobutanoate
CID 135974419
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3629953
1-butyl-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3313719

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]-N-methylacetamide?
The IUPAC name of N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide (CID 135795874) is N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide.
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]-N-methylacetamide?
The canonical SMILES for N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCC1=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]-N-methylacetamide?
The InChIKey is MTPOIHZXDMJASH-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17(31)29(2)14-13-20-19-10-6-7-11-22(19)27-23(20)16-21-24(32)28-26(34)30(25(21)33)15-12-18-8-4-3-5-9-18/h3-11,16,33H,12-15H2,1-2H3,(H,28,32,34)/b23-16-.
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]-N-methylacetamide?
N-[2-[(2Z)-2-[[6-hydroxy-4-oxo-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]-N-methylacetamide has a molecular weight of 474.59 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 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]-N-methylacetamide is sourced from PubChem (CID 135795874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).