3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one

C18H18N2O2S2 — CID 2064169

IUPAC3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H18N2O2S2/c1-4-20-17(22)15-11(2)12(3)24-16(15)19-18(20)23-10-14(21)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeyNDUPJVATIUSRRH-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.07
Rot. Bonds5

About 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one

3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2064169) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID2064169
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)c2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H18N2O2S2/c1-4-20-17(22)15-11(2)12(3)24-16(15)19-18(20)23-10-14(21)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
InChIKeyNDUPJVATIUSRRH-UHFFFAOYSA-N
XLogP4.07
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
N-(2-benzylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 41032920
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
N-[4-[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 2565616
3-ethyl-5,6-dimethyl-2-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 29466192
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 3262352
N-[4-[2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]phenyl]butanamide
CID 16556591

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one (CID 2064169) is 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one is CCn1c(SCC(=O)c2ccccc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NDUPJVATIUSRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-4-20-17(22)15-11(2)12(3)24-16(15)19-18(20)23-10-14(21)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3.
What are the key properties of 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one?
3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2064169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).