2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C28H27N3O4S — CID 19580117

IUPAC2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C28H27N3O4S/c1-17-9-7-8-12-21(17)29-24(33)16-35-22-14-13-20(15-23(22)34-3)27-25(18(2)32)26(30-28(36)31-27)19-10-5-4-6-11-19/h4-15,27H,16H2,1-3H3,(H,29,33)(H2,30,31,36)
InChIKeyOENQTWFHPXPSJF-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.54
Rot. Bonds8

About 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 19580117) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID19580117
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C28H27N3O4S/c1-17-9-7-8-12-21(17)29-24(33)16-35-22-14-13-20(15-23(22)34-3)27-25(18(2)32)26(30-28(36)31-27)19-10-5-4-6-11-19/h4-15,27H,16H2,1-3H3,(H,29,33)(H2,30,31,36)
InChIKeyOENQTWFHPXPSJF-UHFFFAOYSA-N
XLogP4.54
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 2959723
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5144219
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 7126646
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3456139
(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192703
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291354
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
2-[2-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 2236494
ethyl 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-ethoxy-6-iodophenoxy]acetate
CID 2947496

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 19580117) is 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is OENQTWFHPXPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-17-9-7-8-12-21(17)29-24(33)16-35-22-14-13-20(15-23(22)34-3)27-25(18(2)32)26(30-28(36)31-27)19-10-5-4-6-11-19/h4-15,27H,16H2,1-3H3,(H,29,33)(H2,30,31,36).
What are the key properties of 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 501.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19580117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).