2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H25BrN4O3S2 — CID 3466954

IUPAC2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CN4CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H25BrN4O3S2/c1-14-2-7-17-18(12-14)31-22-20(17)21(28)24-19(25-22)13-26-8-10-27(11-9-26)32(29,30)16-5-3-15(23)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,24,25,28)
InChIKeyDFPZBWNFMPSASC-UHFFFAOYSA-N
MW537.51 g/mol
LogP3.38
Rot. Bonds4

About 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3466954) has the molecular formula C22H25BrN4O3S2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3466954
Molecular FormulaC22H25BrN4O3S2
Molecular Weight537.51 g/mol
Exact Mass536.06
IUPAC Name2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(CN4CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H25BrN4O3S2/c1-14-2-7-17-18(12-14)31-22-20(17)21(28)24-19(25-22)13-26-8-10-27(11-9-26)32(29,30)16-5-3-15(23)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,24,25,28)
InChIKeyDFPZBWNFMPSASC-UHFFFAOYSA-N
XLogP3.38
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-2-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464115
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2655666
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4683509
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 2461200
(7S)-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463659
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20930388
(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92745998
10-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 31379004
(7S)-2-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40861654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3466954) is 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CN4CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)[nH]c(=O)c23)C1.
What is the InChIKey of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DFPZBWNFMPSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3S2/c1-14-2-7-17-18(12-14)31-22-20(17)21(28)24-19(25-22)13-26-8-10-27(11-9-26)32(29,30)16-5-3-15(23)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,24,25,28).
What are the key properties of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 537.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3466954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).