2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C19H20N4O2S3 — CID 3241034

IUPAC2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C19H20N4O2S3/c1-4-23-17(25)16-13(8-11(3)27-16)21-19(23)26-9-15(24)22-18-20-12-6-5-10(2)7-14(12)28-18/h5-7,11H,4,8-9H2,1-3H3,(H,20,22,24)
InChIKeyCIRBSGKDXMXVRN-UHFFFAOYSA-N
MW432.60 g/mol
LogP3.95
Rot. Bonds5

About 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3241034) has the molecular formula C19H20N4O2S3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID3241034
Molecular FormulaC19H20N4O2S3
Molecular Weight432.60 g/mol
Exact Mass432.07
IUPAC Name2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C19H20N4O2S3/c1-4-23-17(25)16-13(8-11(3)27-16)21-19(23)26-9-15(24)22-18-20-12-6-5-10(2)7-14(12)28-18/h5-7,11H,4,8-9H2,1-3H3,(H,20,22,24)
InChIKeyCIRBSGKDXMXVRN-UHFFFAOYSA-N
XLogP3.95
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 3241034) is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CIRBSGKDXMXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S3/c1-4-23-17(25)16-13(8-11(3)27-16)21-19(23)26-9-15(24)22-18-20-12-6-5-10(2)7-14(12)28-18/h5-7,11H,4,8-9H2,1-3H3,(H,20,22,24).
What are the key properties of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 432.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3241034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).