ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

C27H26ClNO7S — CID 98406871

IUPACethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)sc(Cl)c1-c1ccccc1
InChIInChI=1S/C27H26ClNO7S/c1-2-33-27(32)23-22(17-7-4-3-5-8-17)24(28)37-25(23)29-21(30)16-36-26(31)18-10-12-19(13-11-18)35-15-20-9-6-14-34-20/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyWXNGBXBROHXTSO-HXUWFJFHSA-N
MW544.03 g/mol
LogP5.60
Rot. Bonds10

About ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 98406871) has the molecular formula C27H26ClNO7S and a molecular weight of 544.03 g/mol. Its IUPAC name is ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID98406871
Molecular FormulaC27H26ClNO7S
Molecular Weight544.03 g/mol
Exact Mass543.11
IUPAC Nameethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)sc(Cl)c1-c1ccccc1
InChIInChI=1S/C27H26ClNO7S/c1-2-33-27(32)23-22(17-7-4-3-5-8-17)24(28)37-25(23)29-21(30)16-36-26(31)18-10-12-19(13-11-18)35-15-20-9-6-14-34-20/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyWXNGBXBROHXTSO-HXUWFJFHSA-N
XLogP5.60
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-2-[[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4574528
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46793982
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46793927
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2559601
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7445691
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 98406871) is ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)sc(Cl)c1-c1ccccc1.
What is the InChIKey of ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is WXNGBXBROHXTSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26ClNO7S/c1-2-33-27(32)23-22(17-7-4-3-5-8-17)24(28)37-25(23)29-21(30)16-36-26(31)18-10-12-19(13-11-18)35-15-20-9-6-14-34-20/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,29,30)/t20-/m1/s1.
What are the key properties of ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 544.03 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 98406871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).