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

C20H21NO6S — CID 17377991

IUPAC2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C20H21NO6S/c1-26-20(25)18-14-8-7-13(12-5-3-2-4-6-12)9-15(14)28-19(18)21-16(22)10-27-11-17(23)24/h2-6,13H,7-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyCHJDTDZDRVWYCF-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.85
Rot. Bonds7

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

2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid (PubChem CID 17377991) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
PubChem CID17377991
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
SMILESCOC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C20H21NO6S/c1-26-20(25)18-14-8-7-13(12-5-3-2-4-6-12)9-15(14)28-19(18)21-16(22)10-27-11-17(23)24/h2-6,13H,7-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyCHJDTDZDRVWYCF-UHFFFAOYSA-N
XLogP2.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4104845
trans-(1R,2R)-2-[[(6S)-3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1270349
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906
5-[(3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoic acid
CID 17377993
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92762026

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid (CID 17377991) is 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid is COC(=O)c1c(NC(=O)COCC(=O)O)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
The InChIKey is CHJDTDZDRVWYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-20(25)18-14-8-7-13(12-5-3-2-4-6-12)9-15(14)28-19(18)21-16(22)10-27-11-17(23)24/h2-6,13H,7-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid?
2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid has a molecular weight of 403.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 17377991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).