2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid

C12H13NO3S — CID 54945948

IUPAC2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/c1cccs1)C1CC1
InChIInChI=1S/C12H13NO3S/c14-11(6-5-10-2-1-7-17-10)13(8-12(15)16)9-3-4-9/h1-2,5-7,9H,3-4,8H2,(H,15,16)/b6-5+
InChIKeyNXEXNZZSNROXHJ-AATRIKPKSA-N
MW251.31 g/mol
LogP1.84
Rot. Bonds5

About 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid

2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid (PubChem CID 54945948) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid
PubChem CID54945948
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/c1cccs1)C1CC1
InChIInChI=1S/C12H13NO3S/c14-11(6-5-10-2-1-7-17-10)13(8-12(15)16)9-3-4-9/h1-2,5-7,9H,3-4,8H2,(H,15,16)/b6-5+
InChIKeyNXEXNZZSNROXHJ-AATRIKPKSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 104974146
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119
4-[[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 34180939
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
CID 60827113
(E)-N-methyl-N-piperidin-4-yl-3-thiophen-2-ylprop-2-enamide
CID 43602226
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375
2-[cyclopropyl-[(Z)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 129408081
2-[cyclopropyl-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 60826708
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
N-[2-(aminomethyl)cyclopentyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 77125421

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid (CID 54945948) is 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid is O=C(O)CN(C(=O)/C=C/c1cccs1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid?
The InChIKey is NXEXNZZSNROXHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(6-5-10-2-1-7-17-10)13(8-12(15)16)9-3-4-9/h1-2,5-7,9H,3-4,8H2,(H,15,16)/b6-5+.
What are the key properties of 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid?
2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid has a molecular weight of 251.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 54945948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).