2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid

C12H12ClN3O3S2 — CID 61017351

IUPAC2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSCc2ccc(Cl)s2)cn1
InChIInChI=1S/C12H12ClN3O3S2/c13-10-2-1-9(21-10)6-20-7-11(17)15-8-3-14-16(4-8)5-12(18)19/h1-4H,5-7H2,(H,15,17)(H,18,19)
InChIKeyXZQKXHONGJXFTI-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 61017351) has the molecular formula C12H12ClN3O3S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID61017351
Molecular FormulaC12H12ClN3O3S2
Molecular Weight345.83 g/mol
Exact Mass345.00
IUPAC Name2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSCc2ccc(Cl)s2)cn1
InChIInChI=1S/C12H12ClN3O3S2/c13-10-2-1-9(21-10)6-20-7-11(17)15-8-3-14-16(4-8)5-12(18)19/h1-4H,5-7H2,(H,15,17)(H,18,19)
InChIKeyXZQKXHONGJXFTI-UHFFFAOYSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-3-carboxylic acid
CID 63153997
N-(5-chloro-2-pyridinyl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
CID 34136142
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
CID 61017710
3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
CID 104739627
5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870321
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
2-(5-chlorothiophen-2-yl)-N-[1-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]acetamide
CID 126825468
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43546509
2-[4-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 65499226

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid (CID 61017351) is 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)CSCc2ccc(Cl)s2)cn1.
What is the InChIKey of 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is XZQKXHONGJXFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S2/c13-10-2-1-9(21-10)6-20-7-11(17)15-8-3-14-16(4-8)5-12(18)19/h1-4H,5-7H2,(H,15,17)(H,18,19).
What are the key properties of 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 345.83 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61017351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).