[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium

C21H29ClN5O2S3+ — CID 2604538

IUPAC[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H28ClN5O2S3/c1-5-25(6-2)13-17-23-20(19-14(3)15(4)30-21(19)24-17)26-9-11-27(12-10-26)32(28,29)18-8-7-16(22)31-18/h7-8H,5-6,9-13H2,1-4H3/p+1
InChIKeyZZAPNRLPSUHMRR-UHFFFAOYSA-O
MW515.15 g/mol
LogP2.96
Rot. Bonds7

About [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium

[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (PubChem CID 2604538) has the molecular formula C21H29ClN5O2S3+ and a molecular weight of 515.15 g/mol. Its IUPAC name is [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
PubChem CID2604538
Molecular FormulaC21H29ClN5O2S3+
Molecular Weight515.15 g/mol
Exact Mass514.12
IUPAC Name[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H28ClN5O2S3/c1-5-25(6-2)13-17-23-20(19-14(3)15(4)30-21(19)24-17)26-9-11-27(12-10-26)32(28,29)18-8-7-16(22)31-18/h7-8H,5-6,9-13H2,1-4H3/p+1
InChIKeyZZAPNRLPSUHMRR-UHFFFAOYSA-O
XLogP2.96
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799793
2-cyclopropyl-4-(4-ethylsulfonylpiperazin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1466637
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 1466682
2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799781
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133274015
1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075957
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 3382446
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 26539789
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]butanenitrile
CID 63340783
1-(5-chlorothiophen-2-yl)sulfonyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 60563458

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The IUPAC name of [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium (CID 2604538) is [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium.
What is the SMILES notation for [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The canonical SMILES for [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is CC[NH+](CC)Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2c(C)c(C)sc2n1.
What is the InChIKey of [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
The InChIKey is ZZAPNRLPSUHMRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28ClN5O2S3/c1-5-25(6-2)13-17-23-20(19-14(3)15(4)30-21(19)24-17)26-9-11-27(12-10-26)32(28,29)18-8-7-16(22)31-18/h7-8H,5-6,9-13H2,1-4H3/p+1.
What are the key properties of [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium?
[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium has a molecular weight of 515.15 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium is sourced from PubChem (CID 2604538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).