2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide

C25H21N3O3S — CID 1302579

IUPAC2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c26-20(29)15-31-19-13-11-17(12-14-19)23-21(24(30)18-9-5-2-6-10-18)22(27-25(32)28-23)16-7-3-1-4-8-16/h1-14,23H,15H2,(H2,26,29)(H2,27,28,32)/t23-/m1/s1
InChIKeyVJDYJABJKMEORE-HSZRJFAPSA-N
MW443.53 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide

2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide (PubChem CID 1302579) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide
PubChem CID1302579
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide
SMILESNC(=O)COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c26-20(29)15-31-19-13-11-17(12-14-19)23-21(24(30)18-9-5-2-6-10-18)22(27-25(32)28-23)16-7-3-1-4-8-16/h1-14,23H,15H2,(H2,26,29)(H2,27,28,32)/t23-/m1/s1
InChIKeyVJDYJABJKMEORE-HSZRJFAPSA-N
XLogP3.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide with MolForge

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Related Compounds

2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
2-[2-(5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 19579105
[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 1302507
[(4R)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 2172101
ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372153
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
methyl 2-[4-[(4S)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]acetate
CID 51558480
ethyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126373504
ethyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871562
[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 7858281
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide (CID 1302579) is 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide is NC(=O)COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide?
The InChIKey is VJDYJABJKMEORE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21N3O3S/c26-20(29)15-31-19-13-11-17(12-14-19)23-21(24(30)18-9-5-2-6-10-18)22(27-25(32)28-23)16-7-3-1-4-8-16/h1-14,23H,15H2,(H2,26,29)(H2,27,28,32)/t23-/m1/s1.
What are the key properties of 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide?
2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide has a molecular weight of 443.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-5-benzoyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetamide is sourced from PubChem (CID 1302579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).