2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C26H26N4O3S2 — CID 42794293

IUPAC2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2C)CC1
InChIInChI=1S/C26H26N4O3S2/c1-18-7-3-4-8-20(18)30-25(32)19-11-16-34-24(19)27-26(30)35-17-23(31)29-14-12-28(13-15-29)21-9-5-6-10-22(21)33-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeySZQYFAPEUVJZMG-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.21
Rot. Bonds6

About 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 42794293) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID42794293
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2C)CC1
InChIInChI=1S/C26H26N4O3S2/c1-18-7-3-4-8-20(18)30-25(32)19-11-16-34-24(19)27-26(30)35-17-23(31)29-14-12-28(13-15-29)21-9-5-6-10-22(21)33-2/h3-11,16H,12-15,17H2,1-2H3
InChIKeySZQYFAPEUVJZMG-UHFFFAOYSA-N
XLogP4.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42794246
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 34646425
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 4796208
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
3-(2-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2610851
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734582
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16868053
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 42794293) is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2C)CC1.
What is the InChIKey of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SZQYFAPEUVJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-18-7-3-4-8-20(18)30-25(32)19-11-16-34-24(19)27-26(30)35-17-23(31)29-14-12-28(13-15-29)21-9-5-6-10-22(21)33-2/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 506.65 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42794293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).