2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H15ClN4O2S3 — CID 31562538

IUPAC2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCc2nnsc2Cl)n1Cc1ccco1)CCCC3
InChIInChI=1S/C18H15ClN4O2S3/c19-15-12(21-22-28-15)9-26-18-20-16-14(11-5-1-2-6-13(11)27-16)17(24)23(18)8-10-4-3-7-25-10/h3-4,7H,1-2,5-6,8-9H2
InChIKeyJYDPOFRZPMSCMZ-UHFFFAOYSA-N
MW451.00 g/mol
LogP4.78
Rot. Bonds5

About 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 31562538) has the molecular formula C18H15ClN4O2S3 and a molecular weight of 451.00 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID31562538
Molecular FormulaC18H15ClN4O2S3
Molecular Weight451.00 g/mol
Exact Mass450.00
IUPAC Name2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCc2nnsc2Cl)n1Cc1ccco1)CCCC3
InChIInChI=1S/C18H15ClN4O2S3/c19-15-12(21-22-28-15)9-26-18-20-16-14(11-5-1-2-6-13(11)27-16)17(24)23(18)8-10-4-3-7-25-10/h3-4,7H,1-2,5-6,8-9H2
InChIKeyJYDPOFRZPMSCMZ-UHFFFAOYSA-N
XLogP4.78
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3786838
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577370
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
2-(2-ethoxyethylsulfanyl)-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953827
3-(furan-2-ylmethyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17422349
N-(2-fluorophenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3825058
N-carbamoyl-2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 42987072
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2099278
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 27909880
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37284627
2-[[11-(furan-2-ylmethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 31104620

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 31562538) is 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(SCc2nnsc2Cl)n1Cc1ccco1)CCCC3.
What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JYDPOFRZPMSCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S3/c19-15-12(21-22-28-15)9-26-18-20-16-14(11-5-1-2-6-13(11)27-16)17(24)23(18)8-10-4-3-7-25-10/h3-4,7H,1-2,5-6,8-9H2.
What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.00 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31562538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).