4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid

C16H18N2O4S — CID 91562739

IUPAC4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid
SMILESO=C(O)CCCC1=NC(=S)NCC1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O4S/c19-14(20)8-4-7-13-12(9-17-16(23)18-13)15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,23)(H,19,20)
InChIKeyHWILLRQHXIVTAQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.93
Rot. Bonds7

About 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid

4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid (PubChem CID 91562739) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid
PubChem CID91562739
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid
SMILESO=C(O)CCCC1=NC(=S)NCC1C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O4S/c19-14(20)8-4-7-13-12(9-17-16(23)18-13)15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,23)(H,19,20)
InChIKeyHWILLRQHXIVTAQ-UHFFFAOYSA-N
XLogP1.93
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91420780
4-[(3R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-5-yl]butanoic acid
CID 67884363
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 4-phenylbutanoate
CID 11961623
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid?
The IUPAC name of 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid (CID 91562739) is 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid.
What is the SMILES notation for 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid?
The canonical SMILES for 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid is O=C(O)CCCC1=NC(=S)NCC1C(=O)OCc1ccccc1.
What is the InChIKey of 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid?
The InChIKey is HWILLRQHXIVTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-14(20)8-4-7-13-12(9-17-16(23)18-13)15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,23)(H,19,20).
What are the key properties of 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid?
4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid has a molecular weight of 334.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylmethoxycarbonyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 91562739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).