2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium

C19H26N5S2+ — CID 7730867

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
SMILESCc1cc(C)n(-c2nc(SCC[NH+](C)C)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C19H25N5S2/c1-12-11-13(2)24(22-12)19-20-17(25-10-9-23(3)4)16-14-7-5-6-8-15(14)26-18(16)21-19/h11H,5-10H2,1-4H3/p+1
InChIKeyPRCHRZJMNMMUBL-UHFFFAOYSA-O
MW388.59 g/mol
LogP2.61
Rot. Bonds5

About 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium

2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium (PubChem CID 7730867) has the molecular formula C19H26N5S2+ and a molecular weight of 388.59 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
PubChem CID7730867
Molecular FormulaC19H26N5S2+
Molecular Weight388.59 g/mol
Exact Mass388.16
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
SMILESCc1cc(C)n(-c2nc(SCC[NH+](C)C)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C19H25N5S2/c1-12-11-13(2)24(22-12)19-20-17(25-10-9-23(3)4)16-14-7-5-6-8-15(14)26-18(16)21-19/h11H,5-10H2,1-4H3/p+1
InChIKeyPRCHRZJMNMMUBL-UHFFFAOYSA-O
XLogP2.61
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium with MolForge

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Related Compounds

4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine
CID 3852045
2-(3,5-dimethylpyrazol-1-yl)-N,N-diethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3536363
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 35572316
2-(3,5-dimethylpyrazol-1-yl)-N-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3273030
3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 5213615
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 3713806
ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134158151
1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 134158125
methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate
CID 3677407
dimethyl-[2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethyl]azanium
CID 2002540
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
N-(3-chlorophenyl)-2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetamide
CID 3783880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium (CID 7730867) is 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium is Cc1cc(C)n(-c2nc(SCC[NH+](C)C)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium?
The InChIKey is PRCHRZJMNMMUBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N5S2/c1-12-11-13(2)24(22-12)19-20-17(25-10-9-23(3)4)16-14-7-5-6-8-15(14)26-18(16)21-19/h11H,5-10H2,1-4H3/p+1.
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium?
2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium has a molecular weight of 388.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium is sourced from PubChem (CID 7730867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).