2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C25H31ClN4O2S2 — CID 42800043

IUPAC2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCC(C)c1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C25H31ClN4O2S2/c1-4-17(3)23-27-24(22-20-10-5-16(2)15-21(20)33-25(22)28-23)29-11-13-30(14-12-29)34(31,32)19-8-6-18(26)7-9-19/h6-9,16-17H,4-5,10-15H2,1-3H3
InChIKeySLADIYPVOPWZEV-UHFFFAOYSA-N
MW519.14 g/mol
LogP5.49
Rot. Bonds5

About 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42800043) has the molecular formula C25H31ClN4O2S2 and a molecular weight of 519.14 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID42800043
Molecular FormulaC25H31ClN4O2S2
Molecular Weight519.14 g/mol
Exact Mass518.16
IUPAC Name2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCC(C)c1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C25H31ClN4O2S2/c1-4-17(3)23-27-24(22-20-10-5-16(2)15-21(20)33-25(22)28-23)29-11-13-30(14-12-29)34(31,32)19-8-6-18(26)7-9-19/h6-9,16-17H,4-5,10-15H2,1-3H3
InChIKeySLADIYPVOPWZEV-UHFFFAOYSA-N
XLogP5.49
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.14
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 93117936
4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 97499671
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
1-[4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 93117947
[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 93118016
N-[4-[4-[(7R)-7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 98289773
1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 93118015
7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800054
1-[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93117989
[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 93118057
4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 93118292
ethyl 4-[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
CID 93118049

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 42800043) is 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCC(C)c1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SLADIYPVOPWZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S2/c1-4-17(3)23-27-24(22-20-10-5-16(2)15-21(20)33-25(22)28-23)29-11-13-30(14-12-29)34(31,32)19-8-6-18(26)7-9-19/h6-9,16-17H,4-5,10-15H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 519.14 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42800043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).