ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

C13H13NO3S3 — CID 39835936

IUPACethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)[C@@H]1CSc2[nH]c(=O)sc2[C@H]1c1cccs1
InChIInChI=1S/C13H13NO3S3/c1-2-17-12(15)7-6-19-11-10(20-13(16)14-11)9(7)8-4-3-5-18-8/h3-5,7,9H,2,6H2,1H3,(H,14,16)/t7-,9-/m1/s1
InChIKeyFYSMDTUPQISGEP-VXNVDRBHSA-N
MW327.45 g/mol
LogP2.91
Rot. Bonds3

About ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate

ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (PubChem CID 39835936) has the molecular formula C13H13NO3S3 and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
PubChem CID39835936
Molecular FormulaC13H13NO3S3
Molecular Weight327.45 g/mol
Exact Mass327.01
IUPAC Nameethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
SMILESCCOC(=O)[C@@H]1CSc2[nH]c(=O)sc2[C@H]1c1cccs1
InChIInChI=1S/C13H13NO3S3/c1-2-17-12(15)7-6-19-11-10(20-13(16)14-11)9(7)8-4-3-5-18-8/h3-5,7,9H,2,6H2,1H3,(H,14,16)/t7-,9-/m1/s1
InChIKeyFYSMDTUPQISGEP-VXNVDRBHSA-N
XLogP2.91
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetate
CID 16557962
ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
CID 124711820
ethyl 15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 75465161
ethyl (1R,10S,11R)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 99796400
ethyl 1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
CID 57046216
methyl 2-[(1S,2R,9S,10S,11S,12S,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98789648
methyl 2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 51678364
methyl 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124711125
diethyl (5R,6S,7R)-7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 124711209
(5S,7S)-5-hydroxy-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazol-2-one
CID 154712614
ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate
CID 88519357
ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155548366

Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The IUPAC name of ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate (CID 39835936) is ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate.
What is the SMILES notation for ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The canonical SMILES for ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is CCOC(=O)[C@@H]1CSc2[nH]c(=O)sc2[C@H]1c1cccs1.
What is the InChIKey of ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
The InChIKey is FYSMDTUPQISGEP-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H13NO3S3/c1-2-17-12(15)7-6-19-11-10(20-13(16)14-11)9(7)8-4-3-5-18-8/h3-5,7,9H,2,6H2,1H3,(H,14,16)/t7-,9-/m1/s1.
What are the key properties of ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate?
ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7R)-2-oxo-7-thiophen-2-yl-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate is sourced from PubChem (CID 39835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).