4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C13H18N2O4S2 — CID 79132660

IUPAC4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CCNC(=O)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4S2/c1-8(2)3-4-14-13(19)15-11(16)7-20-9-5-10(12(17)18)21-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyZGNMJJSKDNKOKU-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.41
Rot. Bonds7

About 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79132660) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79132660
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CCNC(=O)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C13H18N2O4S2/c1-8(2)3-4-14-13(19)15-11(16)7-20-9-5-10(12(17)18)21-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyZGNMJJSKDNKOKU-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79132660) is 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CC(C)CCNC(=O)NC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is ZGNMJJSKDNKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-8(2)3-4-14-13(19)15-11(16)7-20-9-5-10(12(17)18)21-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79132660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).