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

C27H24ClN3O4S — CID 2959723

IUPAC2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H24ClN3O4S/c1-16(32)23-24(17-9-5-3-6-10-17)30-27(36)31-25(23)18-13-20(28)26(21(14-18)34-2)35-15-22(33)29-19-11-7-4-8-12-19/h3-14,25H,15H2,1-2H3,(H,29,33)(H2,30,31,36)
InChIKeyXDXSXBULAVBQNV-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.89
Rot. Bonds8

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

2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 2959723) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
PubChem CID2959723
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H24ClN3O4S/c1-16(32)23-24(17-9-5-3-6-10-17)30-27(36)31-25(23)18-13-20(28)26(21(14-18)34-2)35-15-22(33)29-19-11-7-4-8-12-19/h3-14,25H,15H2,1-2H3,(H,29,33)(H2,30,31,36)
InChIKeyXDXSXBULAVBQNV-UHFFFAOYSA-N
XLogP4.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.89
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-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19580117
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
2-[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
CID 110529538
2-[2-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
CID 2943548
(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
2-[2-chloro-4-[(4-chloroanilino)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126257251
methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
CID 51558480
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366188

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-chloro-6-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (CID 2959723) is 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is XDXSXBULAVBQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-16(32)23-24(17-9-5-3-6-10-17)30-27(36)31-25(23)18-13-20(28)26(21(14-18)34-2)35-15-22(33)29-19-11-7-4-8-12-19/h3-14,25H,15H2,1-2H3,(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-chloro-6-methoxyphenoxy]-N-phenylacetamide?
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-chloro-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 522.03 g/mol, XLogP of 4.89, 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-chloro-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 2959723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).