ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate

C17H25N3O3S — CID 119934972

IUPACethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
SMILESCCNc1ccc(C(=O)OCC)cc1NC(=O)CC1CSCCN1
InChIInChI=1S/C17H25N3O3S/c1-3-18-14-6-5-12(17(22)23-4-2)9-15(14)20-16(21)10-13-11-24-8-7-19-13/h5-6,9,13,18-19H,3-4,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyRNSATOICSPDOQC-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.33
Rot. Bonds7

About ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate

ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate (PubChem CID 119934972) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
PubChem CID119934972
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
SMILESCCNc1ccc(C(=O)OCC)cc1NC(=O)CC1CSCCN1
InChIInChI=1S/C17H25N3O3S/c1-3-18-14-6-5-12(17(22)23-4-2)9-15(14)20-16(21)10-13-11-24-8-7-19-13/h5-6,9,13,18-19H,3-4,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyRNSATOICSPDOQC-UHFFFAOYSA-N
XLogP2.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(ethylamino)benzoate;hydrochloride
CID 119672274
N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
CID 119939096
ethyl 4-(ethylamino)-3-[[2-(methylamino)acetyl]amino]benzoate;hydrochloride
CID 119672270
ethyl 1-methyl-4-[(2-thiomorpholin-3-ylacetyl)amino]pyrrole-2-carboxylate;hydrochloride
CID 119940391
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
4-chloro-N-methyl-3-[(2-thiomorpholin-3-ylacetyl)amino]benzamide
CID 66420250
N-(4-bromo-2-cyanophenyl)-2-thiomorpholin-3-ylacetamide
CID 82708529
2-thiomorpholin-3-yl-N-(2,3,4-trimethoxyphenyl)acetamide
CID 119938248
5-methoxy-2-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 115411406
N-(4-fluoro-2-propoxyphenyl)-2-thiomorpholin-3-ylacetamide
CID 119940311
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119938014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate (CID 119934972) is ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate is CCNc1ccc(C(=O)OCC)cc1NC(=O)CC1CSCCN1.
What is the InChIKey of ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
The InChIKey is RNSATOICSPDOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-18-14-6-5-12(17(22)23-4-2)9-15(14)20-16(21)10-13-11-24-8-7-19-13/h5-6,9,13,18-19H,3-4,7-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate has a molecular weight of 351.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate is sourced from PubChem (CID 119934972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).