(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid

C19H18N4O3S2 — CID 100569952

IUPAC(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=S)Nc2nccc(-c3cccs3)n2)c1
InChIInChI=1S/C19H18N4O3S2/c1-26-13-5-2-4-12(10-13)15(11-17(24)25)22-19(27)23-18-20-8-7-14(21-18)16-6-3-9-28-16/h2-10,15H,11H2,1H3,(H,24,25)(H2,20,21,22,23,27)/t15-/m0/s1
InChIKeySQYNHXSITROWLX-HNNXBMFYSA-N
MW414.51 g/mol
LogP3.72
Rot. Bonds7

About (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid

(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid (PubChem CID 100569952) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
PubChem CID100569952
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=S)Nc2nccc(-c3cccs3)n2)c1
InChIInChI=1S/C19H18N4O3S2/c1-26-13-5-2-4-12(10-13)15(11-17(24)25)22-19(27)23-18-20-8-7-14(21-18)16-6-3-9-28-16/h2-10,15H,11H2,1H3,(H,24,25)(H2,20,21,22,23,27)/t15-/m0/s1
InChIKeySQYNHXSITROWLX-HNNXBMFYSA-N
XLogP3.72
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
1-[(2R)-pentan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
CID 100561958
1-[(2R)-4-phenylbutan-2-yl]-3-(4-thiophen-2-ylpyrimidin-2-yl)thiourea
CID 100561998
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
N-(4-methoxyphenyl)-4-thiophen-2-ylpyrimidin-2-amine
CID 14346981
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
4-methyl-N-(4-thiophen-2-ylpyrimidin-2-yl)benzamide
CID 3698321
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988
3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 133203213
1-(3,5-dimethoxyphenyl)-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiourea
CID 73138668
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid?
The IUPAC name of (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid (CID 100569952) is (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid?
The canonical SMILES for (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid is COc1cccc([C@H](CC(=O)O)NC(=S)Nc2nccc(-c3cccs3)n2)c1.
What is the InChIKey of (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid?
The InChIKey is SQYNHXSITROWLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-26-13-5-2-4-12(10-13)15(11-17(24)25)22-19(27)23-18-20-8-7-14(21-18)16-6-3-9-28-16/h2-10,15H,11H2,1H3,(H,24,25)(H2,20,21,22,23,27)/t15-/m0/s1.
What are the key properties of (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid?
(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid has a molecular weight of 414.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 100569952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).