5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

C19H17N3OS3 — CID 984009

IUPAC5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C19H17N3OS3/c1-11-12(2)26-17-16(11)18(23)22(15-7-5-4-6-8-15)19(21-17)25-10-14-9-24-13(3)20-14/h4-9H,10H2,1-3H3
InChIKeyTYRDUMWECBEPME-UHFFFAOYSA-N
MW399.57 g/mol
LogP5.12
Rot. Bonds4

About 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 984009) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID984009
Molecular FormulaC19H17N3OS3
Molecular Weight399.57 g/mol
Exact Mass399.05
IUPAC Name5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1nc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cs1
InChIInChI=1S/C19H17N3OS3/c1-11-12(2)26-17-16(11)18(23)22(15-7-5-4-6-8-15)19(21-17)25-10-14-9-24-13(3)20-14/h4-9H,10H2,1-3H3
InChIKeyTYRDUMWECBEPME-UHFFFAOYSA-N
XLogP5.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 984009) is 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is Cc1nc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cs1.
What is the InChIKey of 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is TYRDUMWECBEPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-11-12(2)26-17-16(11)18(23)22(15-7-5-4-6-8-15)19(21-17)25-10-14-9-24-13(3)20-14/h4-9H,10H2,1-3H3.
What are the key properties of 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.57 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 984009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).