ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H27NO5S — CID 46095007

IUPACethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC1CCc2c(sc(NC(=O)CCC(=O)OC)c2C(=O)OCC)C1
InChIInChI=1S/C19H27NO5S/c1-4-6-12-7-8-13-14(11-12)26-18(17(13)19(23)25-5-2)20-15(21)9-10-16(22)24-3/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyUINBGTUKVPNJLJ-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.72
Rot. Bonds8

About ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46095007) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46095007
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC1CCc2c(sc(NC(=O)CCC(=O)OC)c2C(=O)OCC)C1
InChIInChI=1S/C19H27NO5S/c1-4-6-12-7-8-13-14(11-12)26-18(17(13)19(23)25-5-2)20-15(21)9-10-16(22)24-3/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyUINBGTUKVPNJLJ-UHFFFAOYSA-N
XLogP3.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757650
ethyl (6R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757333
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
ethyl (6S)-6-tert-butyl-2-[(6-methoxy-6-oxohexanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757928
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
ethyl (6S)-2-(3,3-dimethylbutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757006
2-(4-chlorobutanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4185580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46095007) is ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCC1CCc2c(sc(NC(=O)CCC(=O)OC)c2C(=O)OCC)C1.
What is the InChIKey of ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UINBGTUKVPNJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-4-6-12-7-8-13-14(11-12)26-18(17(13)19(23)25-5-2)20-15(21)9-10-16(22)24-3/h12H,4-11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 381.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46095007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).