2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

C17H18N2OS2 — CID 46567859

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2cc(C)ccc2C)nc2ccsc2c1=O
InChIInChI=1S/C17H18N2OS2/c1-4-19-16(20)15-14(7-8-21-15)18-17(19)22-10-13-9-11(2)5-6-12(13)3/h5-9H,4,10H2,1-3H3
InChIKeyVGHPKLKLCQGHFS-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.39
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46567859) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
PubChem CID46567859
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2cc(C)ccc2C)nc2ccsc2c1=O
InChIInChI=1S/C17H18N2OS2/c1-4-19-16(20)15-14(7-8-21-15)18-17(19)22-10-13-9-11(2)5-6-12(13)3/h5-9H,4,10H2,1-3H3
InChIKeyVGHPKLKLCQGHFS-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 44594795
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
N-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198569
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
3-ethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35200708
3-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 35216898
1-[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 38663357
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 35198091
3-ethyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 38663353
3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51280236
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (CID 46567859) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is CCn1c(SCc2cc(C)ccc2C)nc2ccsc2c1=O.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is VGHPKLKLCQGHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-4-19-16(20)15-14(7-8-21-15)18-17(19)22-10-13-9-11(2)5-6-12(13)3/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46567859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).