7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C29H34N4O2S2 — CID 42800054

IUPAC7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)Cc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C29H34N4O2S2/c1-19(2)16-26-30-28(27-24-11-8-20(3)17-25(24)36-29(27)31-26)32-12-14-33(15-13-32)37(34,35)23-10-9-21-6-4-5-7-22(21)18-23/h4-7,9-10,18-20H,8,11-17H2,1-3H3
InChIKeyKZMYXEAYFCVKJG-UHFFFAOYSA-N
MW534.75 g/mol
LogP5.68
Rot. Bonds5

About 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42800054) has the molecular formula C29H34N4O2S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID42800054
Molecular FormulaC29H34N4O2S2
Molecular Weight534.75 g/mol
Exact Mass534.21
IUPAC Name7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)Cc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C29H34N4O2S2/c1-19(2)16-26-30-28(27-24-11-8-20(3)17-25(24)36-29(27)31-26)32-12-14-33(15-13-32)37(34,35)23-10-9-21-6-4-5-7-22(21)18-23/h4-7,9-10,18-20H,8,11-17H2,1-3H3
InChIKeyKZMYXEAYFCVKJG-UHFFFAOYSA-N
XLogP5.68
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
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
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42797963
(2,4-dimethoxyphenyl)-[4-[7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799663
2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42799989
N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 42800041
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
(7R)-2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122836
4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2107172
[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466547

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 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) is 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC(C)Cc1nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KZMYXEAYFCVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S2/c1-19(2)16-26-30-28(27-24-11-8-20(3)17-25(24)36-29(27)31-26)32-12-14-33(15-13-32)37(34,35)23-10-9-21-6-4-5-7-22(21)18-23/h4-7,9-10,18-20H,8,11-17H2,1-3H3.
What are the key properties of 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 534.75 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42800054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).