6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H20N4O2S2 — CID 25329123

IUPAC6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)c3cc(C)n(CC)c3C)cnc21
InChIInChI=1S/C18H20N4O2S2/c1-5-7-22-16-15(26-18(22)25)17(24)20(10-19-16)9-14(23)13-8-11(3)21(6-2)12(13)4/h5,8,10H,1,6-7,9H2,2-4H3
InChIKeyVVIIGASVTLBGQB-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.50
Rot. Bonds6

About 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 25329123) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID25329123
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)c3cc(C)n(CC)c3C)cnc21
InChIInChI=1S/C18H20N4O2S2/c1-5-7-22-16-15(26-18(22)25)17(24)20(10-19-16)9-14(23)13-8-11(3)21(6-2)12(13)4/h5,8,10H,1,6-7,9H2,2-4H3
InChIKeyVVIIGASVTLBGQB-UHFFFAOYSA-N
XLogP3.50
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51216688
N-(2,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 26232403
6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232576
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594292
3-prop-2-enyl-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 36814773
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 33099284
3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8782381
6-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 92854108
N-[1-(3,4-dichlorophenyl)ethyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 74441984
(7R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7885392
ethyl 3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652048

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 25329123) is 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCn1c(=S)sc2c(=O)n(CC(=O)c3cc(C)n(CC)c3C)cnc21.
What is the InChIKey of 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VVIIGASVTLBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-5-7-22-16-15(26-18(22)25)17(24)20(10-19-16)9-14(23)13-8-11(3)21(6-2)12(13)4/h5,8,10H,1,6-7,9H2,2-4H3.
What are the key properties of 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 388.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 25329123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).