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

C17H17N3O2S2 — CID 2816053

IUPAC8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-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)c1C2c1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-17(2)6-8-11(9(21)7-17)12(10-4-3-5-24-10)13-14(18-8)19-16(23)20-15(13)22/h3-5,12H,6-7H2,1-2H3,(H3,18,19,20,22,23)
InChIKeyBUXMIEDECHMCOE-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.69
Rot. Bonds1

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

8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 2816053) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID2816053
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-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)c1C2c1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-17(2)6-8-11(9(21)7-17)12(10-4-3-5-24-10)13-14(18-8)19-16(23)20-15(13)22/h3-5,12H,6-7H2,1-2H3,(H3,18,19,20,22,23)
InChIKeyBUXMIEDECHMCOE-UHFFFAOYSA-N
XLogP3.69
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione (CID 2816053) is 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-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)c1C2c1cccs1.
What is the InChIKey of 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is BUXMIEDECHMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-17(2)6-8-11(9(21)7-17)12(10-4-3-5-24-10)13-14(18-8)19-16(23)20-15(13)22/h3-5,12H,6-7H2,1-2H3,(H3,18,19,20,22,23).
What are the key properties of 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 359.48 g/mol, XLogP of 3.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-sulfanylidene-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 2816053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).