ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H30N2O7S2 — CID 23793832

IUPACethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)sc2c1CCCC2
InChIInChI=1S/C29H30N2O7S2/c1-2-37-29(34)26-22-13-4-6-15-24(22)39-27(26)30-25(32)18-38-28(33)20-10-7-12-21(17-20)40(35,36)31-16-8-11-19-9-3-5-14-23(19)31/h3,5,7,9-10,12,14,17H,2,4,6,8,11,13,15-16,18H2,1H3,(H,30,32)
InChIKeyRBRGUTWJKCRXDC-UHFFFAOYSA-N
MW582.70 g/mol
LogP4.74
Rot. Bonds8

About ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23793832) has the molecular formula C29H30N2O7S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23793832
Molecular FormulaC29H30N2O7S2
Molecular Weight582.70 g/mol
Exact Mass582.15
IUPAC Nameethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)sc2c1CCCC2
InChIInChI=1S/C29H30N2O7S2/c1-2-37-29(34)26-22-13-4-6-15-24(22)39-27(26)30-25(32)18-38-28(33)20-10-7-12-21(17-20)40(35,36)31-16-8-11-19-9-3-5-14-23(19)31/h3,5,7,9-10,12,14,17H,2,4,6,8,11,13,15-16,18H2,1H3,(H,30,32)
InChIKeyRBRGUTWJKCRXDC-UHFFFAOYSA-N
XLogP4.74
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2426968
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 23911743
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3923910
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2333754
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
ethyl 2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3986975
ethyl 6-acetyl-2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3645913
ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806112
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23793832) is ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RBRGUTWJKCRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S2/c1-2-37-29(34)26-22-13-4-6-15-24(22)39-27(26)30-25(32)18-38-28(33)20-10-7-12-21(17-20)40(35,36)31-16-8-11-19-9-3-5-14-23(19)31/h3,5,7,9-10,12,14,17H,2,4,6,8,11,13,15-16,18H2,1H3,(H,30,32).
What are the key properties of ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23793832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).