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

C16H18N4OS3 — CID 133425445

IUPAC3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1nsc(Sc2nc3sc4c(c3c(=O)n2C)CCCC4)n1
InChIInChI=1S/C16H18N4OS3/c1-8(2)12-17-16(24-19-12)23-15-18-13-11(14(21)20(15)3)9-6-4-5-7-10(9)22-13/h8H,4-7H2,1-3H3
InChIKeyOXRKEAPCLLUZAZ-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.00
Rot. Bonds3

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

3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 133425445) has the molecular formula C16H18N4OS3 and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID133425445
Molecular FormulaC16H18N4OS3
Molecular Weight378.55 g/mol
Exact Mass378.06
IUPAC Name3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)c1nsc(Sc2nc3sc4c(c3c(=O)n2C)CCCC4)n1
InChIInChI=1S/C16H18N4OS3/c1-8(2)12-17-16(24-19-12)23-15-18-13-11(14(21)20(15)3)9-6-4-5-7-10(9)22-13/h8H,4-7H2,1-3H3
InChIKeyOXRKEAPCLLUZAZ-UHFFFAOYSA-N
XLogP4.00
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425587
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
3-methyl-2-(2-nitrophenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7492263
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425815
N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785
N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 112773835
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 133425445) is 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)c1nsc(Sc2nc3sc4c(c3c(=O)n2C)CCCC4)n1.
What is the InChIKey of 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OXRKEAPCLLUZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS3/c1-8(2)12-17-16(24-19-12)23-15-18-13-11(14(21)20(15)3)9-6-4-5-7-10(9)22-13/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 378.55 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133425445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).