5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

C23H27N3O4S — CID 2947879

IUPAC5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1OC(C)C
InChIInChI=1S/C23H27N3O4S/c1-11(2)30-15-7-6-12(8-16(15)29-5)17-18-13(9-23(3,4)10-14(18)27)24-20-19(17)21(28)26-22(31)25-20/h6-8,11,17H,9-10H2,1-5H3,(H3,24,25,26,28,31)
InChIKeyATAYTQWUDDSQBQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.43
Rot. Bonds4

About 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione

5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 2947879) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID2947879
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1OC(C)C
InChIInChI=1S/C23H27N3O4S/c1-11(2)30-15-7-6-12(8-16(15)29-5)17-18-13(9-23(3,4)10-14(18)27)24-20-19(17)21(28)26-22(31)25-20/h6-8,11,17H,9-10H2,1-5H3,(H3,24,25,26,28,31)
InChIKeyATAYTQWUDDSQBQ-UHFFFAOYSA-N
XLogP4.43
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
(5R)-5-(3-methoxy-4-prop-2-enoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7272220
(5R)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 51425956
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 6484442
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1086699
5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 3428289
(5R)-5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-(3-methylbutylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135968910
(5S)-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7446539
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1188229
4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one
CID 176519228

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 2947879) is 5-(3-methoxy-4-propan-2-yloxyphenyl)-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-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=S)[nH]c(=O)c32)ccc1OC(C)C.
What is the InChIKey of 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ATAYTQWUDDSQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-11(2)30-15-7-6-12(8-16(15)29-5)17-18-13(9-23(3,4)10-14(18)27)24-20-19(17)21(28)26-22(31)25-20/h6-8,11,17H,9-10H2,1-5H3,(H3,24,25,26,28,31).
What are the key properties of 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 441.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-propan-2-yloxyphenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 2947879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).