4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C15H23NO3S2 — CID 79132016

IUPAC4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CCCC(C)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C15H23NO3S2/c1-10(2)5-4-6-11(3)16-14(17)9-20-12-7-13(15(18)19)21-8-12/h7-8,10-11H,4-6,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNPFPTYZKBJJAME-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.87
Rot. Bonds9

About 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79132016) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79132016
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCC(C)CCCC(C)NC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C15H23NO3S2/c1-10(2)5-4-6-11(3)16-14(17)9-20-12-7-13(15(18)19)21-8-12/h7-8,10-11H,4-6,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyNPFPTYZKBJJAME-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79132016) is 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CC(C)CCCC(C)NC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is NPFPTYZKBJJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-10(2)5-4-6-11(3)16-14(17)9-20-12-7-13(15(18)19)21-8-12/h7-8,10-11H,4-6,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 329.49 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79132016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).