(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H26N4O2S2 — CID 6109747

IUPAC(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S
InChIInChI=1S/C26H26N4O2S2/c1-4-17(3)30-25(32)21(34-26(30)33)14-20-23(27-22-16(2)8-7-12-29(22)24(20)31)28-13-11-18-9-5-6-10-19(18)15-28/h5-10,12,14,17H,4,11,13,15H2,1-3H3/b21-14-
InChIKeyCPFDKPKKXBMADA-STZFKDTASA-N
MW490.65 g/mol
LogP4.57
Rot. Bonds4

About (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6109747) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6109747
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S
InChIInChI=1S/C26H26N4O2S2/c1-4-17(3)30-25(32)21(34-26(30)33)14-20-23(27-22-16(2)8-7-12-29(22)24(20)31)28-13-11-18-9-5-6-10-19(18)15-28/h5-10,12,14,17H,4,11,13,15H2,1-3H3/b21-14-
InChIKeyCPFDKPKKXBMADA-STZFKDTASA-N
XLogP4.57
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6109747) is (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3c(C)cccn3c2=O)SC1=S.
What is the InChIKey of (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CPFDKPKKXBMADA-STZFKDTASA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-4-17(3)30-25(32)21(34-26(30)33)14-20-23(27-22-16(2)8-7-12-29(22)24(20)31)28-13-11-18-9-5-6-10-19(18)15-28/h5-10,12,14,17H,4,11,13,15H2,1-3H3/b21-14-.
What are the key properties of (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butan-2-yl-5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6109747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).