ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate

C21H20N2O4S — CID 15993280

IUPACethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-26-21(25)17-15(13-8-4-3-5-9-13)12-28-20(17)22-19(24)18-14-10-6-7-11-16(14)27-23-18/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,22,24)
InChIKeyVIPKPRFYCURKRZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.71
Rot. Bonds5

About ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate

ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 15993280) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
PubChem CID15993280
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-26-21(25)17-15(13-8-4-3-5-9-13)12-28-20(17)22-19(24)18-14-10-6-7-11-16(14)27-23-18/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,22,24)
InChIKeyVIPKPRFYCURKRZ-UHFFFAOYSA-N
XLogP4.71
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4116985
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819
ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 4573257
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate
CID 6367851
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 12005397
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate (CID 15993280) is ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1CCCC2.
What is the InChIKey of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is VIPKPRFYCURKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-26-21(25)17-15(13-8-4-3-5-9-13)12-28-20(17)22-19(24)18-14-10-6-7-11-16(14)27-23-18/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,22,24).
What are the key properties of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate?
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 15993280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).