[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate

C21H15N3O5S3 — CID 18573067

IUPAC[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)c1
InChIInChI=1S/C21H15N3O5S3/c1-12-4-2-5-13(8-12)19(27)29-16-10-28-14(9-15(16)25)11-31-21-24-23-20(32-21)22-18(26)17-6-3-7-30-17/h2-10H,11H2,1H3,(H,22,23,26)
InChIKeyUBCWKHKYSHSGFK-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.63
Rot. Bonds7

About [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate

[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate (PubChem CID 18573067) has the molecular formula C21H15N3O5S3 and a molecular weight of 485.57 g/mol. Its IUPAC name is [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate
PubChem CID18573067
Molecular FormulaC21H15N3O5S3
Molecular Weight485.57 g/mol
Exact Mass485.02
IUPAC Name[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)c1
InChIInChI=1S/C21H15N3O5S3/c1-12-4-2-5-13(8-12)19(27)29-16-10-28-14(9-15(16)25)11-31-21-24-23-20(32-21)22-18(26)17-6-3-7-30-17/h2-10H,11H2,1H3,(H,22,23,26)
InChIKeyUBCWKHKYSHSGFK-UHFFFAOYSA-N
XLogP4.63
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-(trifluoromethyl)benzoate
CID 18573093
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3,5-dimethylbenzoate
CID 18572892
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chlorobenzoate
CID 18572863
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-methylbenzoate
CID 18572889
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] naphthalene-1-carboxylate
CID 18572924
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-phenylbenzoate
CID 18572977
[6-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate
CID 18572969
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-fluorobenzoate
CID 18572899
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromo-2-chlorobenzoate
CID 18572873
[4-oxo-6-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 2-ethoxybenzoate
CID 16829466
[6-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobutanoate
CID 7543155

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate?
The IUPAC name of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate (CID 18573067) is [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate.
What is the SMILES notation for [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate?
The canonical SMILES for [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)c1.
What is the InChIKey of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate?
The InChIKey is UBCWKHKYSHSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S3/c1-12-4-2-5-13(8-12)19(27)29-16-10-28-14(9-15(16)25)11-31-21-24-23-20(32-21)22-18(26)17-6-3-7-30-17/h2-10H,11H2,1H3,(H,22,23,26).
What are the key properties of [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate?
[4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate has a molecular weight of 485.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-[[5-(thiophene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyran-3-yl] 3-methylbenzoate is sourced from PubChem (CID 18573067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).