2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid

C12H16N2O4S — CID 112626687

IUPAC2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCC(O)C1CCN(C(=O)Nc2sccc2C(=O)O)C1
InChIInChI=1S/C12H16N2O4S/c1-7(15)8-2-4-14(6-8)12(18)13-10-9(11(16)17)3-5-19-10/h3,5,7-8,15H,2,4,6H2,1H3,(H,13,18)(H,16,17)
InChIKeyVWBMXVPCKKXYMN-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.68
Rot. Bonds3

About 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid

2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 112626687) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID112626687
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCC(O)C1CCN(C(=O)Nc2sccc2C(=O)O)C1
InChIInChI=1S/C12H16N2O4S/c1-7(15)8-2-4-14(6-8)12(18)13-10-9(11(16)17)3-5-19-10/h3,5,7-8,15H,2,4,6H2,1H3,(H,13,18)(H,16,17)
InChIKeyVWBMXVPCKKXYMN-UHFFFAOYSA-N
XLogP1.68
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)thiophene-3-carboxylic acid
CID 115560759
2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 63627404
2-[(2-methylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 63113580
3-(1-hydroxyethyl)-N-(5-methylthiophen-2-yl)pyrrolidine-1-carboxamide
CID 110019200
2-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 102744842
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63114341
2-(cyclopropanecarbonylamino)thiophene-3-carboxylic acid
CID 16774057
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 107457208
2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 114594297
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
2-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid (CID 112626687) is 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid is CC(O)C1CCN(C(=O)Nc2sccc2C(=O)O)C1.
What is the InChIKey of 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is VWBMXVPCKKXYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7(15)8-2-4-14(6-8)12(18)13-10-9(11(16)17)3-5-19-10/h3,5,7-8,15H,2,4,6H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid?
2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 112626687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).