2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H12ClN3O3S — CID 115288197

IUPAC2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)/C=C/c2ccc(Cl)s2)C(=O)O)cn1
InChIInChI=1S/C13H12ClN3O3S/c1-17-7-8(6-15-17)12(13(19)20)16-11(18)5-3-9-2-4-10(14)21-9/h2-7,12H,1H3,(H,16,18)(H,19,20)/b5-3+
InChIKeyVOEQINGFYCMHLB-HWKANZROSA-N
MW325.78 g/mol
LogP2.09
Rot. Bonds5

About 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288197) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288197
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)/C=C/c2ccc(Cl)s2)C(=O)O)cn1
InChIInChI=1S/C13H12ClN3O3S/c1-17-7-8(6-15-17)12(13(19)20)16-11(18)5-3-9-2-4-10(14)21-9/h2-7,12H,1H3,(H,16,18)(H,19,20)/b5-3+
InChIKeyVOEQINGFYCMHLB-HWKANZROSA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid with MolForge

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 115287968
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
2-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonylamino)acetic acid
CID 113279490
2-[(6-chloropyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287993
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 115288428
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288197) is 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)/C=C/c2ccc(Cl)s2)C(=O)O)cn1.
What is the InChIKey of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is VOEQINGFYCMHLB-HWKANZROSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-17-7-8(6-15-17)12(13(19)20)16-11(18)5-3-9-2-4-10(14)21-9/h2-7,12H,1H3,(H,16,18)(H,19,20)/b5-3+.
What are the key properties of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).