5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid

C19H21NO7S2 — CID 123122629

IUPAC5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)sc2c1CCCC2
InChIInChI=1S/C19H21NO7S2/c1-2-26-19(24)16-12-5-3-4-6-14(12)28-17(16)20-15(21)10-29(25)9-11-7-8-13(27-11)18(22)23/h7-8H,2-6,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyKUFKJIPPPNYVBT-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.98
Rot. Bonds8

About 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid

5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122629) has the molecular formula C19H21NO7S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122629
Molecular FormulaC19H21NO7S2
Molecular Weight439.51 g/mol
Exact Mass439.08
IUPAC Name5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)sc2c1CCCC2
InChIInChI=1S/C19H21NO7S2/c1-2-26-19(24)16-12-5-3-4-6-14(12)28-17(16)20-15(21)10-29(25)9-11-7-8-13(27-11)18(22)23/h7-8H,2-6,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyKUFKJIPPPNYVBT-UHFFFAOYSA-N
XLogP2.98
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19414038
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41126339
ethyl 2-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19452656
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid (CID 123122629) is 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid is CCOC(=O)c1c(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)sc2c1CCCC2.
What is the InChIKey of 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is KUFKJIPPPNYVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S2/c1-2-26-19(24)16-12-5-3-4-6-14(12)28-17(16)20-15(21)10-29(25)9-11-7-8-13(27-11)18(22)23/h7-8H,2-6,9-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).