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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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).