2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C25H27N3O3S2 — CID 2200178

IUPAC2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1C
InChIInChI=1S/C25H27N3O3S2/c1-15-13-20(17(3)27(15)11-12-31-5)21(29)14-32-25-26-23-22(16(2)18(4)33-23)24(30)28(25)19-9-7-6-8-10-19/h6-10,13H,11-12,14H2,1-5H3
InChIKeyKYTOVHRTMUOWSW-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.10
Rot. Bonds8

About 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2200178) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2200178
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1C
InChIInChI=1S/C25H27N3O3S2/c1-15-13-20(17(3)27(15)11-12-31-5)21(29)14-32-25-26-23-22(16(2)18(4)33-23)24(30)28(25)19-9-7-6-8-10-19/h6-10,13H,11-12,14H2,1-5H3
InChIKeyKYTOVHRTMUOWSW-UHFFFAOYSA-N
XLogP5.10
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one 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 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2200178) is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is COCCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1C.
What is the InChIKey of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KYTOVHRTMUOWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-15-13-20(17(3)27(15)11-12-31-5)21(29)14-32-25-26-23-22(16(2)18(4)33-23)24(30)28(25)19-9-7-6-8-10-19/h6-10,13H,11-12,14H2,1-5H3.
What are the key properties of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 481.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2200178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).