ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

C28H30N2O7S2 — CID 23825496

IUPACethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C28H30N2O7S2/c1-2-36-28(33)25-23(20-11-6-5-7-12-20)19-38-26(25)29-24(31)18-37-27(32)21-13-10-14-22(17-21)39(34,35)30-15-8-3-4-9-16-30/h5-7,10-14,17,19H,2-4,8-9,15-16,18H2,1H3,(H,29,31)
InChIKeyIHYYMKLTSFQQHJ-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.95
Rot. Bonds9

About ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 23825496) has the molecular formula C28H30N2O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID23825496
Molecular FormulaC28H30N2O7S2
Molecular Weight570.69 g/mol
Exact Mass570.15
IUPAC Nameethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C28H30N2O7S2/c1-2-36-28(33)25-23(20-11-6-5-7-12-20)19-38-26(25)29-24(31)18-37-27(32)21-13-10-14-22(17-21)39(34,35)30-15-8-3-4-9-16-30/h5-7,10-14,17,19H,2-4,8-9,15-16,18H2,1H3,(H,29,31)
InChIKeyIHYYMKLTSFQQHJ-UHFFFAOYSA-N
XLogP4.95
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23906303
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521918
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 23825496) is ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is IHYYMKLTSFQQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S2/c1-2-36-28(33)25-23(20-11-6-5-7-12-20)19-38-26(25)29-24(31)18-37-27(32)21-13-10-14-22(17-21)39(34,35)30-15-8-3-4-9-16-30/h5-7,10-14,17,19H,2-4,8-9,15-16,18H2,1H3,(H,29,31).
What are the key properties of ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 23825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).