4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid

C19H28N2O6S — CID 18581154

IUPAC4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CC(NCCCOC)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C19H28N2O6S/c1-3-27-19(25)16-12-7-4-5-8-14(12)28-17(16)21-15(22)11-13(18(23)24)20-9-6-10-26-2/h13,20H,3-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLSVHYBFHIINSNG-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.21
Rot. Bonds11

About 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid

4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 18581154) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID18581154
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CC(NCCCOC)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C19H28N2O6S/c1-3-27-19(25)16-12-7-4-5-8-14(12)28-17(16)21-15(22)11-13(18(23)24)20-9-6-10-26-2/h13,20H,3-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLSVHYBFHIINSNG-UHFFFAOYSA-N
XLogP2.21
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592918
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581155
(2S)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 41397640
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid (CID 18581154) is 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid is CCOC(=O)c1c(NC(=O)CC(NCCCOC)C(=O)O)sc2c1CCCC2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is LSVHYBFHIINSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-3-27-19(25)16-12-7-4-5-8-14(12)28-17(16)21-15(22)11-13(18(23)24)20-9-6-10-26-2/h13,20H,3-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid?
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 412.51 g/mol, XLogP of 2.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).