7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H30N4O2S2 — CID 3193036

IUPAC7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(C)(=O)=O)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIInChI=1S/C20H30N4O2S2/c1-13-21-18(23-8-10-24(11-9-23)28(5,25)26)17-15-7-6-14(20(2,3)4)12-16(15)27-19(17)22-13/h14H,6-12H2,1-5H3
InChIKeyZEGYPZGRJCEPFV-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.23
Rot. Bonds2

About 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 3193036) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID3193036
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC Name7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(S(C)(=O)=O)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIInChI=1S/C20H30N4O2S2/c1-13-21-18(23-8-10-24(11-9-23)28(5,25)26)17-15-7-6-14(20(2,3)4)12-16(15)27-19(17)22-13/h14H,6-12H2,1-5H3
InChIKeyZEGYPZGRJCEPFV-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909717
2-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172900922
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477905
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
[4-[(7S)-7-tert-butyl-2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1466552
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 3193036) is 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(N2CCN(S(C)(=O)=O)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3.
What is the InChIKey of 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZEGYPZGRJCEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-13-21-18(23-8-10-24(11-9-23)28(5,25)26)17-15-7-6-14(20(2,3)4)12-16(15)27-19(17)22-13/h14H,6-12H2,1-5H3.
What are the key properties of 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 422.62 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 3193036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).