2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H15N3OS3 — CID 4881247

IUPAC2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SC(C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1
InChIInChI=1S/C18H15N3OS3/c1-10-8-24-18(19-10)25-11(2)15-20-16(22)14-13(9-23-17(14)21-15)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,20,21,22)
InChIKeyXQAMSKBUGFVQFY-UHFFFAOYSA-N
MW385.54 g/mol
LogP5.27
Rot. Bonds4

About 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4881247) has the molecular formula C18H15N3OS3 and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4881247
Molecular FormulaC18H15N3OS3
Molecular Weight385.54 g/mol
Exact Mass385.04
IUPAC Name2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SC(C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1
InChIInChI=1S/C18H15N3OS3/c1-10-8-24-18(19-10)25-11(2)15-20-16(22)14-13(9-23-17(14)21-15)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,20,21,22)
InChIKeyXQAMSKBUGFVQFY-UHFFFAOYSA-N
XLogP5.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4881247) is 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc(SC(C)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)n1.
What is the InChIKey of 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XQAMSKBUGFVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS3/c1-10-8-24-18(19-10)25-11(2)15-20-16(22)14-13(9-23-17(14)21-15)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,20,21,22).
What are the key properties of 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4881247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).