ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H22N2O5S — CID 15988715

IUPACethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)on2)sc2c1CCCC2
InChIInChI=1S/C22H22N2O5S/c1-3-28-22(26)19-15-9-4-5-10-18(15)30-21(19)23-20(25)16-12-17(29-24-16)13-7-6-8-14(11-13)27-2/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,25)
InChIKeyKKOTULNABXDWFJ-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 15988715) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID15988715
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)on2)sc2c1CCCC2
InChIInChI=1S/C22H22N2O5S/c1-3-28-22(26)19-15-9-4-5-10-18(15)30-21(19)23-20(25)16-12-17(29-24-16)13-7-6-8-14(11-13)27-2/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,25)
InChIKeyKKOTULNABXDWFJ-UHFFFAOYSA-N
XLogP4.72
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 15988715) is ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)on2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KKOTULNABXDWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-28-22(26)19-15-9-4-5-10-18(15)30-21(19)23-20(25)16-12-17(29-24-16)13-7-6-8-14(11-13)27-2/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15988715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).