2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid

C18H18N2O4S — CID 42545015

IUPAC2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C\c1cccs1)Nc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C18H18N2O4S/c21-17(6-4-14-2-1-11-25-14)19-13-3-5-16(15(12-13)18(22)23)20-7-9-24-10-8-20/h1-6,11-12H,7-10H2,(H,19,21)(H,22,23)/b6-4-
InChIKeyMLJFDQCKFJEWQS-XQRVVYSFSA-N
MW358.42 g/mol
LogP2.93
Rot. Bonds5

About 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid

2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 42545015) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid
PubChem CID42545015
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C\c1cccs1)Nc1ccc(N2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C18H18N2O4S/c21-17(6-4-14-2-1-11-25-14)19-13-3-5-16(15(12-13)18(22)23)20-7-9-24-10-8-20/h1-6,11-12H,7-10H2,(H,19,21)(H,22,23)/b6-4-
InChIKeyMLJFDQCKFJEWQS-XQRVVYSFSA-N
XLogP2.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
2-(thiophen-3-ylmethylamino)benzoic Acid
CID 1939718
Ethyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 3162053
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
Ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2876601
(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557
3-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1632310
2-[(2-Thienylmethyl)amino]benzoic acid
CID 6472859
Methyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 666194
2-({[5-Bromo-4-(4-morpholinylsulfonyl)-2-thienyl]carbonyl}amino)benzoic acid
CID 1235832
2-{[4-(Morpholine-4-sulfonyl)-thiophene-2-carbonyl]-amino}-benzoic acid
CID 3146253
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3432786

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid (CID 42545015) is 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid is O=C(/C=C\c1cccs1)Nc1ccc(N2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is MLJFDQCKFJEWQS-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(6-4-14-2-1-11-25-14)19-13-3-5-16(15(12-13)18(22)23)20-7-9-24-10-8-20/h1-6,11-12H,7-10H2,(H,19,21)(H,22,23)/b6-4-.
What are the key properties of 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid?
2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 358.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 42545015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).