1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C14H16ClN3O3S — CID 71568993

IUPAC1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1C[C@@H](O)CN
InChIInChI=1S/C14H16ClN3O3S/c1-21-12-3-2-8(15)4-10(12)11-5-13(20)17-14(22)18(11)7-9(19)6-16/h2-5,9,19H,6-7,16H2,1H3,(H,17,20,22)/t9-/m0/s1
InChIKeyHPFDHBGXTIYXID-VIFPVBQESA-N
MW341.82 g/mol
LogP1.55
Rot. Bonds5

About 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 71568993) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID71568993
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1C[C@@H](O)CN
InChIInChI=1S/C14H16ClN3O3S/c1-21-12-3-2-8(15)4-10(12)11-5-13(20)17-14(22)18(11)7-9(19)6-16/h2-5,9,19H,6-7,16H2,1H3,(H,17,20,22)/t9-/m0/s1
InChIKeyHPFDHBGXTIYXID-VIFPVBQESA-N
XLogP1.55
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 51.55
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

6-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyheptyl)-2-sulfanylidenepyrimidin-4-one
CID 123552368
1-(2-aminoethyl)-6-(2,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 71571305
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
3-(1-aminoethyl)-6-(5-chloro-2-methoxyphenyl)-1-ethylpyridin-2-one
CID 82517220
3-amino-6-(5-chloro-2-methoxyphenyl)-1H-pyridin-2-one
CID 82467202
3-(2-aminopropan-2-yl)-6-(5-chloro-2-methoxyphenyl)-1-methylpyridin-2-one
CID 82517234
6-(5-chloro-2-methoxyphenyl)-3-(hydroxymethyl)-1-propylpyridin-2-one
CID 82517215
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
4-(5-chloro-2-methoxyphenyl)-3H-1,3-thiazol-2-one
CID 82084785
5-chloro-N-(2,4-dioxo-1H-pyrimidin-6-yl)-2-methoxybenzamide
CID 4173907
6-amino-1-[2-(2,6-dimethoxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 46206727
5-(5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402198

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 71568993) is 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1C[C@@H](O)CN.
What is the InChIKey of 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HPFDHBGXTIYXID-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c1-21-12-3-2-8(15)4-10(12)11-5-13(20)17-14(22)18(11)7-9(19)6-16/h2-5,9,19H,6-7,16H2,1H3,(H,17,20,22)/t9-/m0/s1.
What are the key properties of 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 341.82 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-amino-2-hydroxypropyl]-6-(5-chloro-2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 71568993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).