ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H20N2O4S — CID 3804792

IUPACethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC=C(C=O)c2nc3ccccc3o2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-26-21(25)18-14-7-3-6-10-17(14)28-20(18)22-11-13(12-24)19-23-15-8-4-5-9-16(15)27-19/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3
InChIKeyNMLGJSJFOGCXSR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3804792) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3804792
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC=C(C=O)c2nc3ccccc3o2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-26-21(25)18-14-7-3-6-10-17(14)28-20(18)22-11-13(12-24)19-23-15-8-4-5-9-16(15)27-19/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3
InChIKeyNMLGJSJFOGCXSR-UHFFFAOYSA-N
XLogP4.60
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4159557
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572149
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(benzotriazol-1-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19166757
ethyl 2-[(4-oxochromene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2339438
ethyl 2-[[(1S,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98151554
ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4141944
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
CID 46371007
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3804792) is ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC=C(C=O)c2nc3ccccc3o2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NMLGJSJFOGCXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-26-21(25)18-14-7-3-6-10-17(14)28-20(18)22-11-13(12-24)19-23-15-8-4-5-9-16(15)27-19/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3.
What are the key properties of ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3804792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).