2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C27H27N3O3S — CID 135403669

IUPAC2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H27N3O3S/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(33-3)12-10-17)23-24(28-19)29-26(30-25(23)32)34-15-16-7-5-4-6-8-16/h4-12,21H,13-15H2,1-3H3,(H2,28,29,30,32)
InChIKeyTTZUDXORABLPAE-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.27
Rot. Bonds5

About 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135403669) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135403669
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H27N3O3S/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(33-3)12-10-17)23-24(28-19)29-26(30-25(23)32)34-15-16-7-5-4-6-8-16/h4-12,21H,13-15H2,1-3H3,(H2,28,29,30,32)
InChIKeyTTZUDXORABLPAE-UHFFFAOYSA-N
XLogP5.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135403669) is 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is TTZUDXORABLPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-27(2)13-19-22(20(31)14-27)21(17-9-11-18(33-3)12-10-17)23-24(28-19)29-26(30-25(23)32)34-15-16-7-5-4-6-8-16/h4-12,21H,13-15H2,1-3H3,(H2,28,29,30,32).
What are the key properties of 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 473.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135403669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).