2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid

C11H14N2O5S — CID 63114292

IUPAC2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCC1COCCO1)Nc1sccc1C(=O)O
InChIInChI=1S/C11H14N2O5S/c14-10(15)8-1-4-19-9(8)13-11(16)12-5-7-6-17-2-3-18-7/h1,4,7H,2-3,5-6H2,(H,14,15)(H2,12,13,16)
InChIKeyJBNOYRUNGWVBIL-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.98
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid

2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 63114292) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID63114292
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid
SMILESO=C(NCC1COCCO1)Nc1sccc1C(=O)O
InChIInChI=1S/C11H14N2O5S/c14-10(15)8-1-4-19-9(8)13-11(16)12-5-7-6-17-2-3-18-7/h1,4,7H,2-3,5-6H2,(H,14,15)(H2,12,13,16)
InChIKeyJBNOYRUNGWVBIL-UHFFFAOYSA-N
XLogP0.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(2-thiophen-2-ylphenyl)urea
CID 94652918
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
2-[2-[[(2R)-1,4-dioxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 125120548
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
2-(cyclopropylcarbamoylamino)thiophene-3-carboxylic acid
CID 62700415
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908963
2-[2-(2-methylpropanoylamino)ethylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114347

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid (CID 63114292) is 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid is O=C(NCC1COCCO1)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is JBNOYRUNGWVBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c14-10(15)8-1-4-19-9(8)13-11(16)12-5-7-6-17-2-3-18-7/h1,4,7H,2-3,5-6H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid?
2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 63114292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).