3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid

C18H17ClN4O4S — CID 174234956

IUPAC3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOCC1c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C18H17ClN4O4S/c19-11-2-1-10(12(7-11)14-9-27-6-5-22(14)18(25)26)8-23-13-3-4-20-15(13)16(24)21-17(23)28/h1-4,7,14,20H,5-6,8-9H2,(H,25,26)(H,21,24,28)
InChIKeyOSLSUQQZGONXSL-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.14
Rot. Bonds3

About 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid

3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid (PubChem CID 174234956) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
PubChem CID174234956
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOCC1c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C18H17ClN4O4S/c19-11-2-1-10(12(7-11)14-9-27-6-5-22(14)18(25)26)8-23-13-3-4-20-15(13)16(24)21-17(23)28/h1-4,7,14,20H,5-6,8-9H2,(H,25,26)(H,21,24,28)
InChIKeyOSLSUQQZGONXSL-UHFFFAOYSA-N
XLogP3.14
TPSA103.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.14
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

1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 175988935
1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 175343204
1-[(4-chloro-2-piperidin-2-ylphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947961
1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947988
1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947951
1-[[2-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170959666
(3S)-3-(2-acetyl-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)morpholine-4-carboxylic acid
CID 174160465
3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid
CID 146193622
4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid
CID 114076020
[3-(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)-2-(2,2,2-trifluoroethoxy)propyl] carbamate
CID 175343214
N-[(2,4-dichlorophenyl)methyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795720
(3S)-4-[2-(6-chloroindol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125119285

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid (CID 174234956) is 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid is O=C(O)N1CCOCC1c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.
What is the InChIKey of 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?
The InChIKey is OSLSUQQZGONXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c19-11-2-1-10(12(7-11)14-9-27-6-5-22(14)18(25)26)8-23-13-3-4-20-15(13)16(24)21-17(23)28/h1-4,7,14,20H,5-6,8-9H2,(H,25,26)(H,21,24,28).
What are the key properties of 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid?
3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid has a molecular weight of 420.88 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174234956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).