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

C28H30N4O3S2 — CID 42800036

IUPAC2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIInChI=1S/C28H30N4O3S2/c1-35-21-11-13-22(14-12-21)37(33,34)32-17-15-31(16-18-32)27-26-23-9-5-6-10-24(23)36-28(26)30-25(29-27)19-20-7-3-2-4-8-20/h2-4,7-8,11-14H,5-6,9-10,15-19H2,1H3
InChIKeyUQVNSIWADRQJBC-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.68
Rot. Bonds6

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

2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42800036) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID42800036
Molecular FormulaC28H30N4O3S2
Molecular Weight534.71 g/mol
Exact Mass534.18
IUPAC Name2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIInChI=1S/C28H30N4O3S2/c1-35-21-11-13-22(14-12-21)37(33,34)32-17-15-31(16-18-32)27-26-23-9-5-6-10-24(23)36-28(26)30-25(29-27)19-20-7-3-2-4-8-20/h2-4,7-8,11-14H,5-6,9-10,15-19H2,1H3
InChIKeyUQVNSIWADRQJBC-UHFFFAOYSA-N
XLogP4.68
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 42800256
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
4-(4-benzhydrylpiperazin-1-yl)-2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965847
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965843
2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42799989
2-benzyl-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46721377
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 1434984
10-methyl-12-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 18777439

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 42800036) is 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1.
What is the InChIKey of 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is UQVNSIWADRQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-35-21-11-13-22(14-12-21)37(33,34)32-17-15-31(16-18-32)27-26-23-9-5-6-10-24(23)36-28(26)30-25(29-27)19-20-7-3-2-4-8-20/h2-4,7-8,11-14H,5-6,9-10,15-19H2,1H3.
What are the key properties of 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 534.71 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).