8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

C20H21N3O2S — CID 3239535

IUPAC8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H21N3O2S/c1-10-4-6-11(7-5-10)14-15-12(8-20(2,3)9-13(15)24)21-17-16(14)18(25)23-19(26)22-17/h4-7,14H,8-9H2,1-3H3,(H3,21,22,23,25,26)
InChIKeySOWOEMHGWPBDRP-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.94
Rot. Bonds1

About 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 3239535) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID3239535
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1
InChIInChI=1S/C20H21N3O2S/c1-10-4-6-11(7-5-10)14-15-12(8-20(2,3)9-13(15)24)21-17-16(14)18(25)23-19(26)22-17/h4-7,14H,8-9H2,1-3H3,(H3,21,22,23,25,26)
InChIKeySOWOEMHGWPBDRP-UHFFFAOYSA-N
XLogP3.94
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 3239535) is 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)cc1.
What is the InChIKey of 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SOWOEMHGWPBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-10-4-6-11(7-5-10)14-15-12(8-20(2,3)9-13(15)24)21-17-16(14)18(25)23-19(26)22-17/h4-7,14H,8-9H2,1-3H3,(H3,21,22,23,25,26).
What are the key properties of 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 367.47 g/mol, XLogP of 3.94, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(4-methylphenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 3239535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).