4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H20N6S2 — CID 133275310

IUPAC4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCn1c(C)nnc1Sc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H20N6S2/c1-3-26-12(2)24-25-20(26)28-19-16-14-8-4-5-9-15(14)27-18(16)22-17(23-19)13-7-6-10-21-11-13/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyJPPRBLSETRHRBZ-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.70
Rot. Bonds4

About 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 133275310) has the molecular formula C20H20N6S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID133275310
Molecular FormulaC20H20N6S2
Molecular Weight408.56 g/mol
Exact Mass408.12
IUPAC Name4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCn1c(C)nnc1Sc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H20N6S2/c1-3-26-12(2)24-25-20(26)28-19-16-14-8-4-5-9-15(14)27-18(16)22-17(23-19)13-7-6-10-21-11-13/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyJPPRBLSETRHRBZ-UHFFFAOYSA-N
XLogP4.70
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275285
3-tert-butyl-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369608
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 51285644
2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 29106806
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 133497862
1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
12-(4-propylpiperazin-4-ium-1-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9195121
N-methoxy-N-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2539843
2-[4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 133286110
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
3-[methyl-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122059528
12-(2-pyridin-3-ylquinazolin-4-yl)sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 9110595

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 133275310) is 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCn1c(C)nnc1Sc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JPPRBLSETRHRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S2/c1-3-26-12(2)24-25-20(26)28-19-16-14-8-4-5-9-15(14)27-18(16)22-17(23-19)13-7-6-10-21-11-13/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 408.56 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 133275310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).