1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C20H21ClN4O3S3 — CID 26757221

IUPAC1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2c1C
InChIInChI=1S/C20H21ClN4O3S3/c1-13-14(2)30-20-18(13)19(22-12-23-20)29-11-17(26)24-7-9-25(10-8-24)31(27,28)16-6-4-3-5-15(16)21/h3-6,12H,7-11H2,1-2H3
InChIKeyCGIUMJHWCNOZRP-UHFFFAOYSA-N
MW497.07 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 26757221) has the molecular formula C20H21ClN4O3S3 and a molecular weight of 497.07 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID26757221
Molecular FormulaC20H21ClN4O3S3
Molecular Weight497.07 g/mol
Exact Mass496.05
IUPAC Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2c1C
InChIInChI=1S/C20H21ClN4O3S3/c1-13-14(2)30-20-18(13)19(22-12-23-20)29-11-17(26)24-7-9-25(10-8-24)31(27,28)16-6-4-3-5-15(16)21/h3-6,12H,7-11H2,1-2H3
InChIKeyCGIUMJHWCNOZRP-UHFFFAOYSA-N
XLogP3.59
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27231440
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 17431173
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 4811736
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 26756892
1-(2-chlorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 112839907
4-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7887421
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)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 26757221) is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2ncnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2c1C.
What is the InChIKey of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is CGIUMJHWCNOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S3/c1-13-14(2)30-20-18(13)19(22-12-23-20)29-11-17(26)24-7-9-25(10-8-24)31(27,28)16-6-4-3-5-15(16)21/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 497.07 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 26757221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).