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

C19H19N3O3S — CID 2870400

IUPAC5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(O)cc1
InChIInChI=1S/C19H19N3O3S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(23)6-4-9)15-16(20-11)21-18(26)22-17(15)25/h3-6,13,23H,7-8H2,1-2H3,(H3,20,21,22,25,26)
InChIKeyDNOHXBVKVYTRHS-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.34
Rot. Bonds1

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

5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 2870400) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID2870400
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(O)cc1
InChIInChI=1S/C19H19N3O3S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(23)6-4-9)15-16(20-11)21-18(26)22-17(15)25/h3-6,13,23H,7-8H2,1-2H3,(H3,20,21,22,25,26)
InChIKeyDNOHXBVKVYTRHS-UHFFFAOYSA-N
XLogP3.34
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.34
H-Bond Donors ≤ 54
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 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 2870400) is 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(O)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is DNOHXBVKVYTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2)7-11-14(12(24)8-19)13(9-3-5-10(23)6-4-9)15-16(20-11)21-18(26)22-17(15)25/h3-6,13,23H,7-8H2,1-2H3,(H3,20,21,22,25,26).
What are the key properties of 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 369.45 g/mol, XLogP of 3.34, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 2870400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).