1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H19N3O4S2 — CID 4857601

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1sc2nc(C(C)OC(=O)CC3Sc4ccccc4NC3=O)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N3O4S2/c1-9-11(3)28-20-16(9)19(26)22-17(23-20)10(2)27-15(24)8-14-18(25)21-12-6-4-5-7-13(12)29-14/h4-7,10,14H,8H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyMFLDCOSQJBXJDF-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.71
Rot. Bonds4

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4857601) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4857601
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1sc2nc(C(C)OC(=O)CC3Sc4ccccc4NC3=O)[nH]c(=O)c2c1C
InChIInChI=1S/C20H19N3O4S2/c1-9-11(3)28-20-16(9)19(26)22-17(23-20)10(2)27-15(24)8-14-18(25)21-12-6-4-5-7-13(12)29-14/h4-7,10,14H,8H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyMFLDCOSQJBXJDF-UHFFFAOYSA-N
XLogP3.71
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate 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 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4857601) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1sc2nc(C(C)OC(=O)CC3Sc4ccccc4NC3=O)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is MFLDCOSQJBXJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-9-11(3)28-20-16(9)19(26)22-17(23-20)10(2)27-15(24)8-14-18(25)21-12-6-4-5-7-13(12)29-14/h4-7,10,14H,8H2,1-3H3,(H,21,25)(H,22,23,26).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 429.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4857601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).