(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C23H28N4O3S2 — CID 136727468

IUPAC(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@H]2c1cccs1
InChIInChI=1S/C23H28N4O3S2/c1-23(2)12-14-17(15(28)13-23)18(16-4-3-10-31-16)19-20(24-14)25-22(26-21(19)29)32-11-7-27-5-8-30-9-6-27/h3-4,10,18H,5-9,11-13H2,1-2H3,(H2,24,25,26,29)/t18-/m0/s1
InChIKeyDSAYTXRZFMFOAN-SFHVURJKSA-N
MW472.64 g/mol
LogP3.46
Rot. Bonds5

About (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136727468) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136727468
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@H]2c1cccs1
InChIInChI=1S/C23H28N4O3S2/c1-23(2)12-14-17(15(28)13-23)18(16-4-3-10-31-16)19-20(24-14)25-22(26-21(19)29)32-11-7-27-5-8-30-9-6-27/h3-4,10,18H,5-9,11-13H2,1-2H3,(H2,24,25,26,29)/t18-/m0/s1
InChIKeyDSAYTXRZFMFOAN-SFHVURJKSA-N
XLogP3.46
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

8,8-dimethyl-2-pentylsulfanyl-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712366
(5S)-8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135938425
(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136727475
8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535210
8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535167
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-phenyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135405577
(5R)-2-ethylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136697715
(5S)-2-methylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135813242
(5R)-2-methylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135813241
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
8,8-dimethyl-5-(5-methylthiophen-2-yl)-2-propan-2-ylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535121

Frequently Asked Questions

What is the IUPAC name of (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136727468) is (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@H]2c1cccs1.
What is the InChIKey of (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is DSAYTXRZFMFOAN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-23(2)12-14-17(15(28)13-23)18(16-4-3-10-31-16)19-20(24-14)25-22(26-21(19)29)32-11-7-27-5-8-30-9-6-27/h3-4,10,18H,5-9,11-13H2,1-2H3,(H2,24,25,26,29)/t18-/m0/s1.
What are the key properties of (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 472.64 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136727468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).