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

C16H16N4OS3 — CID 133425815

IUPAC2-[(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
SMILESC=CCn1c(Sc2nc(C)ns2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H16N4OS3/c1-3-8-20-14(21)12-10-6-4-5-7-11(10)22-13(12)18-15(20)23-16-17-9(2)19-24-16/h3H,1,4-8H2,2H3
InChIKeyTXMQQYVNURFVFA-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.83
Rot. Bonds4

About 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

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 (PubChem CID 133425815) has the molecular formula C16H16N4OS3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID133425815
Molecular FormulaC16H16N4OS3
Molecular Weight376.53 g/mol
Exact Mass376.05
IUPAC Name2-[(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
SMILESC=CCn1c(Sc2nc(C)ns2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H16N4OS3/c1-3-8-20-14(21)12-10-6-4-5-7-11(10)22-13(12)18-15(20)23-16-17-9(2)19-24-16/h3H,1,4-8H2,2H3
InChIKeyTXMQQYVNURFVFA-UHFFFAOYSA-N
XLogP3.83
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
2-(4-methylphenyl)sulfonylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23968888
4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5125052
2-(2-propan-2-yloxyethylsulfanyl)-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112783202
(2R)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 2589893
sodium 4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 21238616
6-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133416266
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3367513
10-[(1S)-2-oxocyclopentyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2678687
N-cyclopropyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699652
ethyl 3-oxo-4-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]butanoate
CID 6491644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(Sc2nc(C)ns2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 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?
The InChIKey is TXMQQYVNURFVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS3/c1-3-8-20-14(21)12-10-6-4-5-7-11(10)22-13(12)18-15(20)23-16-17-9(2)19-24-16/h3H,1,4-8H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 376.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133425815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).