4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

C16H20NO5S- — CID 78425646

IUPAC4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CCC(C)C2
InChIInChI=1S/C16H21NO5S/c1-3-22-16(21)14-10-5-4-9(2)8-11(10)23-15(14)17-12(18)6-7-13(19)20/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyYQBOXYLARGFHPN-UHFFFAOYSA-M
MW338.41 g/mol
LogP1.52
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate

4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 78425646) has the molecular formula C16H20NO5S- and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
PubChem CID78425646
Molecular FormulaC16H20NO5S-
Molecular Weight338.41 g/mol
Exact Mass338.11
IUPAC Name4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CCC(C)C2
InChIInChI=1S/C16H21NO5S/c1-3-22-16(21)14-10-5-4-9(2)8-11(10)23-15(14)17-12(18)6-7-13(19)20/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyYQBOXYLARGFHPN-UHFFFAOYSA-M
XLogP1.52
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Analyze 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7309826
ethyl (6R)-2-[[2-(1-adamantyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7309825
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl (6R)-2-[[2-(dipropylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1047290

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate (CID 78425646) is 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is CCOC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CCC(C)C2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is YQBOXYLARGFHPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5S/c1-3-22-16(21)14-10-5-4-9(2)8-11(10)23-15(14)17-12(18)6-7-13(19)20/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate?
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 338.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 78425646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).