2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C21H17N3O2S4 — CID 31147318

IUPAC2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCSc3ccccc32)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C21H17N3O2S4/c1-23-20(26)18-13(15-7-4-9-27-15)11-29-19(18)22-21(23)30-12-17(25)24-8-10-28-16-6-3-2-5-14(16)24/h2-7,9,11H,8,10,12H2,1H3
InChIKeyNAVJJORYIVRPLJ-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.95
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 31147318) has the molecular formula C21H17N3O2S4 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID31147318
Molecular FormulaC21H17N3O2S4
Molecular Weight471.65 g/mol
Exact Mass471.02
IUPAC Name2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(=O)N2CCSc3ccccc32)nc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C21H17N3O2S4/c1-23-20(26)18-13(15-7-4-9-27-15)11-29-19(18)22-21(23)30-12-17(25)24-8-10-28-16-6-3-2-5-14(16)24/h2-7,9,11H,8,10,12H2,1H3
InChIKeyNAVJJORYIVRPLJ-UHFFFAOYSA-N
XLogP4.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 18075636
N-(2,6-dichlorophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772982
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 27971648
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27028552
N-(1-cyanocyclopentyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17408268
N-(4-cyanophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772987
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391
N-(3-methoxyphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29182613
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 30475321
N-[4-(dimethylsulfamoyl)phenyl]-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542372

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 31147318) is 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCC(=O)N2CCSc3ccccc32)nc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NAVJJORYIVRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S4/c1-23-20(26)18-13(15-7-4-9-27-15)11-29-19(18)22-21(23)30-12-17(25)24-8-10-28-16-6-3-2-5-14(16)24/h2-7,9,11H,8,10,12H2,1H3.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 471.65 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31147318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).