2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H26N4O3S2 — CID 42581706

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(N2CCN(S(C)(=O)=O)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H26N4O3S2/c1-12(2)22-17(23)15-13-6-4-5-7-14(13)26-16(15)19-18(22)20-8-10-21(11-9-20)27(3,24)25/h12H,4-11H2,1-3H3
InChIKeyZRWZCMYRSNUMEH-UHFFFAOYSA-N
MW410.57 g/mol
LogP2.00
Rot. Bonds3

About 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42581706) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42581706
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(N2CCN(S(C)(=O)=O)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H26N4O3S2/c1-12(2)22-17(23)15-13-6-4-5-7-14(13)26-16(15)19-18(22)20-8-10-21(11-9-20)27(3,24)25/h12H,4-11H2,1-3H3
InChIKeyZRWZCMYRSNUMEH-UHFFFAOYSA-N
XLogP2.00
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42533979
3-phenyl-2-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11405897
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42536335
propan-2-yl 2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoate
CID 23410906
3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42534140
19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29134139
(2R)-N-cyclopropyl-2-[(12-oxo-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-2-phenylacetamide
CID 25490322
14-methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 2882681
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
10-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-11-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17444216

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42581706) is 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)n1c(N2CCN(S(C)(=O)=O)CC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZRWZCMYRSNUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-12(2)22-17(23)15-13-6-4-5-7-14(13)26-16(15)19-18(22)20-8-10-21(11-9-20)27(3,24)25/h12H,4-11H2,1-3H3.
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 410.57 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-3-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42581706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).