(3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

C21H24N4O2S2 — CID 40798532

IUPAC(3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H24N4O2S2/c1-15-22-20(19-18(13-28-21(19)23-15)16-5-3-2-4-6-16)25-10-8-24(9-11-25)17-7-12-29(26,27)14-17/h2-6,13,17H,7-12,14H2,1H3/t17-/m0/s1
InChIKeyVZIAOHUAVFDVIC-KRWDZBQOSA-N
MW428.58 g/mol
LogP2.98
Rot. Bonds3

About (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 40798532) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID40798532
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name(3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H24N4O2S2/c1-15-22-20(19-18(13-28-21(19)23-15)16-5-3-2-4-6-16)25-10-8-24(9-11-25)17-7-12-29(26,27)14-17/h2-6,13,17H,7-12,14H2,1H3/t17-/m0/s1
InChIKeyVZIAOHUAVFDVIC-KRWDZBQOSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-cyclopropylpiperazin-1-yl)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanamine
CID 133279187
4-(4-cyclopropylpiperazin-1-yl)-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
CID 133279186
N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 8560450
[(3S)-1-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 9311243
2-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9207878
4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 9113727
2-methyl-5-phenyl-4-(4-propylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine
CID 7874202
1-[4-[(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
CID 133417765
2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41105074
2-methyl-5-phenyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)thieno[2,3-d]pyrimidine
CID 18287796
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133433969
(3S)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 9031788

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 40798532) is (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is Cc1nc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is VZIAOHUAVFDVIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-15-22-20(19-18(13-28-21(19)23-15)16-5-3-2-4-6-16)25-10-8-24(9-11-25)17-7-12-29(26,27)14-17/h2-6,13,17H,7-12,14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 428.58 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 40798532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).