2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid

C15H20N2O4S — CID 155954311

IUPAC2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
SMILESCc1cc(C)c(C(=O)NC2CCCCN(CC(=O)O)C2=O)s1
InChIInChI=1S/C15H20N2O4S/c1-9-7-10(2)22-13(9)14(20)16-11-5-3-4-6-17(15(11)21)8-12(18)19/h7,11H,3-6,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCKESDYRTVGSIBD-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.56
Rot. Bonds4

About 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid

2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 155954311) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
PubChem CID155954311
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
SMILESCc1cc(C)c(C(=O)NC2CCCCN(CC(=O)O)C2=O)s1
InChIInChI=1S/C15H20N2O4S/c1-9-7-10(2)22-13(9)14(20)16-11-5-3-4-6-17(15(11)21)8-12(18)19/h7,11H,3-6,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyCKESDYRTVGSIBD-UHFFFAOYSA-N
XLogP1.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid (CID 155954311) is 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid is Cc1cc(C)c(C(=O)NC2CCCCN(CC(=O)O)C2=O)s1.
What is the InChIKey of 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is CKESDYRTVGSIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9-7-10(2)22-13(9)14(20)16-11-5-3-4-6-17(15(11)21)8-12(18)19/h7,11H,3-6,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 155954311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).