5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C14H15N3OS3 — CID 4882685

IUPAC5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C14H15N3OS3/c1-6-5-19-14(15-6)21-9(4)11-16-12(18)10-7(2)8(3)20-13(10)17-11/h5,9H,1-4H3,(H,16,17,18)
InChIKeyDSHVOXVIDDEFDX-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.22
Rot. Bonds3

About 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4882685) has the molecular formula C14H15N3OS3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4882685
Molecular FormulaC14H15N3OS3
Molecular Weight337.50 g/mol
Exact Mass337.04
IUPAC Name5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc(SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C14H15N3OS3/c1-6-5-19-14(15-6)21-9(4)11-16-12(18)10-7(2)8(3)20-13(10)17-11/h5,9H,1-4H3,(H,16,17,18)
InChIKeyDSHVOXVIDDEFDX-UHFFFAOYSA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 4882685) is 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc(SC(C)c2nc3sc(C)c(C)c3c(=O)[nH]2)n1.
What is the InChIKey of 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DSHVOXVIDDEFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS3/c1-6-5-19-14(15-6)21-9(4)11-16-12(18)10-7(2)8(3)20-13(10)17-11/h5,9H,1-4H3,(H,16,17,18).
What are the key properties of 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 337.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4882685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).