1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C18H18N4O2S — CID 176545777

IUPAC1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccccc2[C@H]2COCCN2)c2cc[nH]c21
InChIInChI=1S/C18H18N4O2S/c23-18-17-15(5-6-20-17)22(16(11-25)21-18)9-12-3-1-2-4-13(12)14-10-24-8-7-19-14/h1-6,14,19-20H,7-10H2,(H,21,23)/t14-/m1/s1
InChIKeyQILNLMWWWPYZHB-CQSZACIVSA-N
MW354.44 g/mol
LogP1.87
Rot. Bonds3

About 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 176545777) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID176545777
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccccc2[C@H]2COCCN2)c2cc[nH]c21
InChIInChI=1S/C18H18N4O2S/c23-18-17-15(5-6-20-17)22(16(11-25)21-18)9-12-3-1-2-4-13(12)14-10-24-8-7-19-14/h1-6,14,19-20H,7-10H2,(H,21,23)/t14-/m1/s1
InChIKeyQILNLMWWWPYZHB-CQSZACIVSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 176545777) is 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=C1NC(=C=S)N(Cc2ccccc2[C@H]2COCCN2)c2cc[nH]c21.
What is the InChIKey of 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is QILNLMWWWPYZHB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-18-17-15(5-6-20-17)22(16(11-25)21-18)9-12-3-1-2-4-13(12)14-10-24-8-7-19-14/h1-6,14,19-20H,7-10H2,(H,21,23)/t14-/m1/s1.
What are the key properties of 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 176545777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).