2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid

C17H23NO6S — CID 17378848

IUPAC2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
SMILESCCCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC(C)C2
InChIInChI=1S/C17H23NO6S/c1-3-6-24-17(22)15-11-5-4-10(2)7-12(11)25-16(15)18-13(19)8-23-9-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXYVKIYVPZBZVFM-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid

2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid (PubChem CID 17378848) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
PubChem CID17378848
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
SMILESCCCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC(C)C2
InChIInChI=1S/C17H23NO6S/c1-3-6-24-17(22)15-11-5-4-10(2)7-12(11)25-16(15)18-13(19)8-23-9-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXYVKIYVPZBZVFM-UHFFFAOYSA-N
XLogP2.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

propyl (6R)-2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2259472
propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2171770
propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5140367
propyl 2-(dodecanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4653509
propyl 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3416916
2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524508
(1S,2S,3S,4S)-3-[[(6R)-6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306728
2-[2-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27519255
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164950
2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid (CID 17378848) is 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid is CCCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC(C)C2.
What is the InChIKey of 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
The InChIKey is XYVKIYVPZBZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-3-6-24-17(22)15-11-5-4-10(2)7-12(11)25-16(15)18-13(19)8-23-9-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid has a molecular weight of 369.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 17378848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).