N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide

C26H26N6O4S — CID 155813296

IUPACN-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
InChIInChI=1S/C26H26N6O4S/c1-30(2)19-12-5-16(6-13-19)7-14-20(33)17-8-10-18(11-9-17)27-21(34)15-37-25-28-22-23(29-25)31(3)26(36)32(4)24(22)35/h5-14H,15H2,1-4H3,(H,27,34)(H,28,29)/b14-7+
InChIKeyKIHGTIZYCZXBQH-VGOFMYFVSA-N
MW518.60 g/mol
LogP2.65
Rot. Bonds8

About N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide

N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide (PubChem CID 155813296) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
PubChem CID155813296
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC NameN-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1
InChIInChI=1S/C26H26N6O4S/c1-30(2)19-12-5-16(6-13-19)7-14-20(33)17-8-10-18(11-9-17)27-21(34)15-37-25-28-22-23(29-25)31(3)26(36)32(4)24(22)35/h5-14H,15H2,1-4H3,(H,27,34)(H,28,29)/b14-7+
InChIKeyKIHGTIZYCZXBQH-VGOFMYFVSA-N
XLogP2.65
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
N-[4-(dimethylamino)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427780
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100
N-[4-(dimethylamino)phenyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 78840610
5-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24632755
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585373

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide (CID 155813296) is N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide is CN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is KIHGTIZYCZXBQH-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-30(2)19-12-5-16(6-13-19)7-14-20(33)17-8-10-18(11-9-17)27-21(34)15-37-25-28-22-23(29-25)31(3)26(36)32(4)24(22)35/h5-14H,15H2,1-4H3,(H,27,34)(H,28,29)/b14-7+.
What are the key properties of N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 518.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 155813296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).