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

C21H22N2O4S2 — CID 17334014

IUPAC3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(OCC)cc(C(=O)n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C21H22N2O4S2/c1-3-26-13-9-12(10-14(11-13)27-4-2)19(24)23-20(25)17-15-7-5-6-8-16(15)29-18(17)22-21(23)28/h9-11H,3-8H2,1-2H3,(H,22,28)
InChIKeyREGNNZXOEHZSCM-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.49
Rot. Bonds5

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

3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17334014) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17334014
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(OCC)cc(C(=O)n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C21H22N2O4S2/c1-3-26-13-9-12(10-14(11-13)27-4-2)19(24)23-20(25)17-15-7-5-6-8-16(15)29-18(17)22-21(23)28/h9-11H,3-8H2,1-2H3,(H,22,28)
InChIKeyREGNNZXOEHZSCM-UHFFFAOYSA-N
XLogP4.49
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-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

2-sulfanylidene-3-(3,4,5-triethoxybenzoyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334013
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-chloro-5-iodobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334035
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333965
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 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17334014) is 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(OCC)cc(C(=O)n2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is REGNNZXOEHZSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-3-26-13-9-12(10-14(11-13)27-4-2)19(24)23-20(25)17-15-7-5-6-8-16(15)29-18(17)22-21(23)28/h9-11H,3-8H2,1-2H3,(H,22,28).
What are the key properties of 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 430.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17334014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).