[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate

C22H17BrN2O5S — CID 174404285

IUPAC[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccsc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C22H17BrN2O5S/c1-2-19(27)30-18-8-9-31-22(18)25-21(29)16-7-6-14(11-17(16)23)20(28)24-12-13-4-3-5-15(26)10-13/h2-11,26H,1,12H2,(H,24,28)(H,25,29)
InChIKeyUTDXYWOPNQRUSG-UHFFFAOYSA-N
MW501.36 g/mol
LogP4.49
Rot. Bonds7

About [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate

[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate (PubChem CID 174404285) has the molecular formula C22H17BrN2O5S and a molecular weight of 501.36 g/mol. Its IUPAC name is [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate
PubChem CID174404285
Molecular FormulaC22H17BrN2O5S
Molecular Weight501.36 g/mol
Exact Mass500.00
IUPAC Name[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccsc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C22H17BrN2O5S/c1-2-19(27)30-18-8-9-31-22(18)25-21(29)16-7-6-14(11-17(16)23)20(28)24-12-13-4-3-5-15(26)10-13/h2-11,26H,1,12H2,(H,24,28)(H,25,29)
InChIKeyUTDXYWOPNQRUSG-UHFFFAOYSA-N
XLogP4.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate with MolForge

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Related Compounds

[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
CID 174418203
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate
CID 174403037
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate
CID 174403780
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 74062759
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
2-bromo-4-chloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 103765522
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608

Frequently Asked Questions

What is the IUPAC name of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate?
The IUPAC name of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate (CID 174404285) is [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate.
What is the SMILES notation for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate?
The canonical SMILES for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate is C=CC(=O)Oc1ccsc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate?
The InChIKey is UTDXYWOPNQRUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5S/c1-2-19(27)30-18-8-9-31-22(18)25-21(29)16-7-6-14(11-17(16)23)20(28)24-12-13-4-3-5-15(26)10-13/h2-11,26H,1,12H2,(H,24,28)(H,25,29).
What are the key properties of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate?
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate has a molecular weight of 501.36 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate is sourced from PubChem (CID 174404285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).