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

C16H16N4OS2 — CID 17402653

IUPAC2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCC1CCc2c(sc3ncnc(Sc4nnc(C5CC5)o4)c23)C1
InChIInChI=1S/C16H16N4OS2/c1-8-2-5-10-11(6-8)22-14-12(10)15(18-7-17-14)23-16-20-19-13(21-16)9-3-4-9/h7-9H,2-6H2,1H3
InChIKeyTUFMGYURIJHJHS-UHFFFAOYSA-N
MW344.47 g/mol
LogP4.23
Rot. Bonds3

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

2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 17402653) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-cyclopropyl-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-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
PubChem CID17402653
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
SMILESCC1CCc2c(sc3ncnc(Sc4nnc(C5CC5)o4)c23)C1
InChIInChI=1S/C16H16N4OS2/c1-8-2-5-10-11(6-8)22-14-12(10)15(18-7-17-14)23-16-20-19-13(21-16)9-3-4-9/h7-9H,2-6H2,1H3
InChIKeyTUFMGYURIJHJHS-UHFFFAOYSA-N
XLogP4.23
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-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-(methylsulfanylmethyl)-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole
CID 17417889
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
(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
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
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
CID 7637420
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
(7S)-7-methyl-4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703878
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
(7R)-4-(azepan-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 703876

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-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-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole (CID 17402653) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole is CC1CCc2c(sc3ncnc(Sc4nnc(C5CC5)o4)c23)C1.
What is the InChIKey of 2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is TUFMGYURIJHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-8-2-5-10-11(6-8)22-14-12(10)15(18-7-17-14)23-16-20-19-13(21-16)9-3-4-9/h7-9H,2-6H2,1H3.
What are the key properties of 2-cyclopropyl-5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3,4-oxadiazole?
2-cyclopropyl-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 344.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 17402653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).