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

C19H22N2O6S — CID 27524283

IUPAC2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C19H22N2O6S/c1-11-4-5-13-14(7-11)28-19(21-15(22)9-26-10-16(23)24)17(13)18(25)20-8-12-3-2-6-27-12/h2-3,6,11H,4-5,7-10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t11-/m1/s1
InChIKeySYPSIPRSPXNOHM-LLVKDONJSA-N
MW406.46 g/mol
LogP2.44
Rot. Bonds8

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

2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 27524283) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID27524283
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESC[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccco2)C1
InChIInChI=1S/C19H22N2O6S/c1-11-4-5-13-14(7-11)28-19(21-15(22)9-26-10-16(23)24)17(13)18(25)20-8-12-3-2-6-27-12/h2-3,6,11H,4-5,7-10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t11-/m1/s1
InChIKeySYPSIPRSPXNOHM-LLVKDONJSA-N
XLogP2.44
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6S)-2-[(2-chlorobenzoyl)amino]-N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1037713
4-[[6-ethyl-3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377532
2-[2-[[(6S)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27526985
2-[2-[[(6S)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524508
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17378848
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4844253
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918363
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42963829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (CID 27524283) is 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is C[C@@H]1CCc2c(sc(NC(=O)COCC(=O)O)c2C(=O)NCc2ccco2)C1.
What is the InChIKey of 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is SYPSIPRSPXNOHM-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-11-4-5-13-14(7-11)28-19(21-15(22)9-26-10-16(23)24)17(13)18(25)20-8-12-3-2-6-27-12/h2-3,6,11H,4-5,7-10H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 406.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 27524283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).