(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid

C15H13NO4S — CID 68606579

IUPAC(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
SMILESO=C(N/C(=C/c1ccsc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H13NO4S/c17-14(18)13(8-12-6-7-21-10-12)16-15(19)20-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,16,19)(H,17,18)/b13-8+
InChIKeyBWCHXPUJMGZDHZ-MDWZMJQESA-N
MW303.34 g/mol
LogP3.10
Rot. Bonds5

About (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid

(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid (PubChem CID 68606579) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
PubChem CID68606579
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
SMILESO=C(N/C(=C/c1ccsc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H13NO4S/c17-14(18)13(8-12-6-7-21-10-12)16-15(19)20-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,16,19)(H,17,18)/b13-8+
InChIKeyBWCHXPUJMGZDHZ-MDWZMJQESA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606576
2-acetamido-3-thiophen-3-ylprop-2-enoic acid
CID 818838
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68604703
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
(Z)-3-(5-fluoro-2-pyridinyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 126568037
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
[(Z)-3-carboxy-3-(phenylmethoxycarbonylamino)prop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 71087261
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid (CID 68606579) is (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid is O=C(N/C(=C/c1ccsc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid?
The InChIKey is BWCHXPUJMGZDHZ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H13NO4S/c17-14(18)13(8-12-6-7-21-10-12)16-15(19)20-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,16,19)(H,17,18)/b13-8+.
What are the key properties of (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid?
(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 68606579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).