2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole

C15H16N4OS3 — CID 17417889

IUPAC2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCSCc1nnc(Sc2ncnc3sc4c(c23)CCC(C)C4)o1
InChIInChI=1S/C15H16N4OS3/c1-8-3-4-9-10(5-8)22-13-12(9)14(17-7-16-13)23-15-19-18-11(20-15)6-21-2/h7-8H,3-6H2,1-2H3
InChIKeyIOPRGFBPBQAVID-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.21
Rot. Bonds4

About 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole

2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 17417889) has the molecular formula C15H16N4OS3 and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID17417889
Molecular FormulaC15H16N4OS3
Molecular Weight364.52 g/mol
Exact Mass364.05
IUPAC Name2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCSCc1nnc(Sc2ncnc3sc4c(c23)CCC(C)C4)o1
InChIInChI=1S/C15H16N4OS3/c1-8-3-4-9-10(5-8)22-13-12(9)14(17-7-16-13)23-15-19-18-11(20-15)6-21-2/h7-8H,3-6H2,1-2H3
InChIKeyIOPRGFBPBQAVID-UHFFFAOYSA-N
XLogP4.21
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
CID 17402653
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 9336994
2-[[5-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9337334
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
4-[(4-bromophenyl)methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 44636113
N-(2-methoxyethyl)-5-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 9336449
2-[4-methyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-5-yl]acetamide
CID 30013702
[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
CID 1186747
(3S)-3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]oxolan-2-one
CID 7637460
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1H-pyrimidin-6-one
CID 9022965
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
CID 7637420

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole (CID 17417889) is 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole is CSCc1nnc(Sc2ncnc3sc4c(c23)CCC(C)C4)o1.
What is the InChIKey of 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is IOPRGFBPBQAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS3/c1-8-3-4-9-10(5-8)22-13-12(9)14(17-7-16-13)23-15-19-18-11(20-15)6-21-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole?
2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 364.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17417889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).