4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C12H16N2O4S2 — CID 79139872

IUPAC4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CNC(=O)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4S2/c1-7(2)4-13-12(18)14-10(15)6-19-8-3-9(11(16)17)20-5-8/h3,5,7H,4,6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyBANACSZDFXJJHC-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.02
Rot. Bonds6

About 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139872) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139872
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CNC(=O)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4S2/c1-7(2)4-13-12(18)14-10(15)6-19-8-3-9(11(16)17)20-5-8/h3,5,7H,4,6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyBANACSZDFXJJHC-UHFFFAOYSA-N
XLogP2.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-Fluorouracil-thiophene-2-carboxylic acid (1/1)
CID 168308051
4-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylthiophene-2-carboxylic acid
CID 79149340
5-[(2-Methylbutylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 21975893
5-[(2-Methylpropylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 21975901
3-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]propan-2-ylsulfanyl]thiophene-2-carboxylic acid
CID 54043879
4-[(2,2-Dimethylpropanoylamino)methylsulfanyl]thiophene-2-carboxylic acid
CID 54304932
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 2641517
4-[[3-(Methylamino)-3-oxopropyl]sulfamoyl]thiophene-2-carboxylic acid
CID 61067094
4-[[3-Oxo-3-(propylamino)propyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63617834
4-[2-(Cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79131687
4-[2-[Bis(2-methylpropyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79131773
4-[2-(6-Methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79132016

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79139872) is 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CC(C)CNC(=O)NC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is BANACSZDFXJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-7(2)4-13-12(18)14-10(15)6-19-8-3-9(11(16)17)20-5-8/h3,5,7H,4,6H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).