1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

C18H18N2O2S2 — CID 2696427

IUPAC1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C18H18N2O2S2/c1-10-12(3)24-18-16(10)17(19-9-20-18)23-8-14-7-13(11(2)21)5-6-15(14)22-4/h5-7,9H,8H2,1-4H3
InChIKeyAACRBZCPRNFQLX-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.81
Rot. Bonds5

About 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 2696427) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID2696427
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C18H18N2O2S2/c1-10-12(3)24-18-16(10)17(19-9-20-18)23-8-14-7-13(11(2)21)5-6-15(14)22-4/h5-7,9H,8H2,1-4H3
InChIKeyAACRBZCPRNFQLX-UHFFFAOYSA-N
XLogP4.81
TPSA52.08 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 ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methoxy-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)phenyl]ethanone
CID 2541228
4-[(2,5-dimethylphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 936504
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carboxamide
CID 17474066
N-[(2,4-dimethoxyphenyl)methyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 27774376
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
1-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]ethanone
CID 9212485
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 2696427) is 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1ncnc2sc(C)c(C)c12.
What is the InChIKey of 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is AACRBZCPRNFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-10-12(3)24-18-16(10)17(19-9-20-18)23-8-14-7-13(11(2)21)5-6-15(14)22-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2696427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).