ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate

C17H13N3O3S2 — CID 34039953

IUPACethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Sc2ncnc3c2oc2ccccc23)n1
InChIInChI=1S/C17H13N3O3S2/c1-2-22-13(21)7-10-8-24-17(20-10)25-16-15-14(18-9-19-16)11-5-3-4-6-12(11)23-15/h3-6,8-9H,2,7H2,1H3
InChIKeyOVKHQMIPTWZLFI-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate (PubChem CID 34039953) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate
PubChem CID34039953
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Nameethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Sc2ncnc3c2oc2ccccc23)n1
InChIInChI=1S/C17H13N3O3S2/c1-2-22-13(21)7-10-8-24-17(20-10)25-16-15-14(18-9-19-16)11-5-3-4-6-12(11)23-15/h3-6,8-9H,2,7H2,1H3
InChIKeyOVKHQMIPTWZLFI-UHFFFAOYSA-N
XLogP4.09
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091
ethyl N-[2-[[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]-ethylamino]acetyl]carbamate
CID 8665117
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 24656795
4-(4-methoxyphenyl)sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 39742965
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 2158329
ethyl 2-[2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,3-thiazol-4-yl]acetate
CID 8565632
ethyl (2R)-1-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)acetyl]piperidine-2-carboxylate
CID 8665130
ethyl 2-[2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2106715
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 24680091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate (CID 34039953) is ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Sc2ncnc3c2oc2ccccc23)n1.
What is the InChIKey of ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is OVKHQMIPTWZLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-2-22-13(21)7-10-8-24-17(20-10)25-16-15-14(18-9-19-16)11-5-3-4-6-12(11)23-15/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 371.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 34039953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).