2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid

C14H21NO3S2 — CID 23316641

IUPAC2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
SMILESCc1ccc(C(=O)NC(CSCC(=O)O)CC(C)C)s1
InChIInChI=1S/C14H21NO3S2/c1-9(2)6-11(7-19-8-13(16)17)15-14(18)12-5-4-10(3)20-12/h4-5,9,11H,6-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDBMIGQGZGRVYAC-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.02
Rot. Bonds8

About 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid

2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid (PubChem CID 23316641) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
PubChem CID23316641
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid
SMILESCc1ccc(C(=O)NC(CSCC(=O)O)CC(C)C)s1
InChIInChI=1S/C14H21NO3S2/c1-9(2)6-11(7-19-8-13(16)17)15-14(18)12-5-4-10(3)20-12/h4-5,9,11H,6-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDBMIGQGZGRVYAC-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid (CID 23316641) is 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid is Cc1ccc(C(=O)NC(CSCC(=O)O)CC(C)C)s1.
What is the InChIKey of 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid?
The InChIKey is DBMIGQGZGRVYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-9(2)6-11(7-19-8-13(16)17)15-14(18)12-5-4-10(3)20-12/h4-5,9,11H,6-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid?
2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid has a molecular weight of 315.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[(5-methylthiophene-2-carbonyl)amino]pentyl]sulfanylacetic acid is sourced from PubChem (CID 23316641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).