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

C16H20NO5S- — CID 3476734

IUPAC5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)c1c(NC(=O)CCCC(=O)[O-])sc2c1CCCC2
InChIInChI=1S/C16H21NO5S/c1-2-22-16(21)14-10-6-3-4-7-11(10)23-15(14)17-12(18)8-5-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)/p-1
InChIKeyUVQURHRKAKYKAC-UHFFFAOYSA-M
MW338.41 g/mol
LogP1.66
Rot. Bonds7

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

5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate (PubChem CID 3476734) has the molecular formula C16H20NO5S- and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
PubChem CID3476734
Molecular FormulaC16H20NO5S-
Molecular Weight338.41 g/mol
Exact Mass338.11
IUPAC Name5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)c1c(NC(=O)CCCC(=O)[O-])sc2c1CCCC2
InChIInChI=1S/C16H21NO5S/c1-2-22-16(21)14-10-6-3-4-7-11(10)23-15(14)17-12(18)8-5-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)/p-1
InChIKeyUVQURHRKAKYKAC-UHFFFAOYSA-M
XLogP1.66
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17034983
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
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-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
CID 175654115
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate?
The IUPAC name of 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate (CID 3476734) is 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate is CCOC(=O)c1c(NC(=O)CCCC(=O)[O-])sc2c1CCCC2.
What is the InChIKey of 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate?
The InChIKey is UVQURHRKAKYKAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5S/c1-2-22-16(21)14-10-6-3-4-7-11(10)23-15(14)17-12(18)8-5-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate?
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate has a molecular weight of 338.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 3476734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).