2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one

C17H16N2O4S2 — CID 46793377

IUPAC2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3sccc3c(=O)n2C)c(OC)c1
InChIInChI=1S/C17H16N2O4S2/c1-19-16(21)12-6-7-24-15(12)18-17(19)25-9-13(20)11-5-4-10(22-2)8-14(11)23-3/h4-8H,9H2,1-3H3
InChIKeyHBWKITWMBSCTNR-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one

2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46793377) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID46793377
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3sccc3c(=O)n2C)c(OC)c1
InChIInChI=1S/C17H16N2O4S2/c1-19-16(21)12-6-7-24-15(12)18-17(19)25-9-13(20)11-5-4-10(22-2)8-14(11)23-3/h4-8H,9H2,1-3H3
InChIKeyHBWKITWMBSCTNR-UHFFFAOYSA-N
XLogP2.99
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 32795620
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34646802
2-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 35772813
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772690
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30475320
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 2575420
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 2375017
N-[2-[5-[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]thiophen-2-yl]ethyl]acetamide
CID 55448248
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 2647989
3-methyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 2495122
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3899789

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one (CID 46793377) is 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one is COc1ccc(C(=O)CSc2nc3sccc3c(=O)n2C)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HBWKITWMBSCTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-19-16(21)12-6-7-24-15(12)18-17(19)25-9-13(20)11-5-4-10(22-2)8-14(11)23-3/h4-8H,9H2,1-3H3.
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46793377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).