2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H26N2O5S2 — CID 17334013

IUPAC2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(C(=O)n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)cc(OCC)c1OCC
InChIInChI=1S/C23H26N2O5S2/c1-4-28-15-11-13(12-16(29-5-2)19(15)30-6-3)21(26)25-22(27)18-14-9-7-8-10-17(14)32-20(18)24-23(25)31/h11-12H,4-10H2,1-3H3,(H,24,31)
InChIKeyXZUANBCMZDHJTA-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.88
Rot. Bonds7

About 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17334013) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17334013
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Name2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(C(=O)n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)cc(OCC)c1OCC
InChIInChI=1S/C23H26N2O5S2/c1-4-28-15-11-13(12-16(29-5-2)19(15)30-6-3)21(26)25-22(27)18-14-9-7-8-10-17(14)32-20(18)24-23(25)31/h11-12H,4-10H2,1-3H3,(H,24,31)
InChIKeyXZUANBCMZDHJTA-UHFFFAOYSA-N
XLogP4.88
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334014
3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333983
3-(3,4-dichlorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334033
3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334027
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333965
3-(2-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334035
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
(2S,3S)-3-methyl-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 10784213
11-(3-ethylpentan-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 65039098
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 2257915
3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 63546090
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17334013) is 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(C(=O)n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)cc(OCC)c1OCC.
What is the InChIKey of 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XZUANBCMZDHJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-4-28-15-11-13(12-16(29-5-2)19(15)30-6-3)21(26)25-22(27)18-14-9-7-8-10-17(14)32-20(18)24-23(25)31/h11-12H,4-10H2,1-3H3,(H,24,31).
What are the key properties of 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 474.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).