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

C25H24N4O3S — CID 135474014

IUPACN-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide
SMILESCCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(-c2cccc(C)c2)c(=S)[nH]c1=O
InChIInChI=1S/C25H24N4O3S/c1-3-22(30)26-12-11-18-17-9-4-5-10-20(17)27-21(18)14-19-23(31)28-25(33)29(24(19)32)16-8-6-7-15(2)13-16/h4-10,13-14,32H,3,11-12H2,1-2H3,(H,26,30)(H,28,31,33)/b21-14-
InChIKeyXDOPHTCBAHPHEO-STZFKDTASA-N
MW460.56 g/mol
LogP2.65
Rot. Bonds6

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

N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide (PubChem CID 135474014) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide
PubChem CID135474014
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide
SMILESCCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(-c2cccc(C)c2)c(=S)[nH]c1=O
InChIInChI=1S/C25H24N4O3S/c1-3-22(30)26-12-11-18-17-9-4-5-10-20(17)27-21(18)14-19-23(31)28-25(33)29(24(19)32)16-8-6-7-15(2)13-16/h4-10,13-14,32H,3,11-12H2,1-2H3,(H,26,30)(H,28,31,33)/b21-14-
InChIKeyXDOPHTCBAHPHEO-STZFKDTASA-N
XLogP2.65
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide?
The IUPAC name of N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide (CID 135474014) is N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide is CCC(=O)NCCC1=c2ccccc2=N/C1=C\c1c(O)n(-c2cccc(C)c2)c(=S)[nH]c1=O.
What is the InChIKey of N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide?
The InChIKey is XDOPHTCBAHPHEO-STZFKDTASA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-22(30)26-12-11-18-17-9-4-5-10-20(17)27-21(18)14-19-23(31)28-25(33)29(24(19)32)16-8-6-7-15(2)13-16/h4-10,13-14,32H,3,11-12H2,1-2H3,(H,26,30)(H,28,31,33)/b21-14-.
What are the key properties of N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide?
N-[2-[(2Z)-2-[[6-hydroxy-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide has a molecular weight of 460.56 g/mol, XLogP of 2.65, 6 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-1-(3-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]indol-3-yl]ethyl]propanamide is sourced from PubChem (CID 135474014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).