1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one

C19H17N5O2S2 — CID 164952474

IUPAC1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\NC(=S)CC3=O)cc2)n(C)c1=O
InChIInChI=1S/C19H17N5O2S2/c1-22-17-16(18(28)23(2)19(22)26)24(10-20-17)9-12-5-3-11(4-6-12)7-13-14(25)8-15(27)21-13/h3-7,10H,8-9H2,1-2H3,(H,21,27)/b13-7-
InChIKeyFVPSSJPCFDYNFZ-QPEQYQDCSA-N
MW411.51 g/mol
LogP2.08
Rot. Bonds3

About 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one

1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one (PubChem CID 164952474) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
PubChem CID164952474
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2Cc2ccc(/C=C3\NC(=S)CC3=O)cc2)n(C)c1=O
InChIInChI=1S/C19H17N5O2S2/c1-22-17-16(18(28)23(2)19(22)26)24(10-20-17)9-12-5-3-11(4-6-12)7-13-14(25)8-15(27)21-13/h3-7,10H,8-9H2,1-2H3,(H,21,27)/b13-7-
InChIKeyFVPSSJPCFDYNFZ-QPEQYQDCSA-N
XLogP2.08
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164804701
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-6-hydroxy-1,3-diazinane-2,4-dione
CID 167188593
2-[(5Z)-5-[[4-[(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)methyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 164804716
7-[[4-[(E)-(4-hydroxy-2,6-dioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 167133205
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
The IUPAC name of 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one (CID 164952474) is 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
The canonical SMILES for 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one is Cn1c(=S)c2c(ncn2Cc2ccc(/C=C3\NC(=S)CC3=O)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
The InChIKey is FVPSSJPCFDYNFZ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-22-17-16(18(28)23(2)19(22)26)24(10-20-17)9-12-5-3-11(4-6-12)7-13-14(25)8-15(27)21-13/h3-7,10H,8-9H2,1-2H3,(H,21,27)/b13-7-.
What are the key properties of 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one?
1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one has a molecular weight of 411.51 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 164952474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).