[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride

C13H19ClN2O4S — CID 87371359

IUPAC[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride
SMILESCC(=O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)O)s1.[Cl-]
InChIInChI=1S/C13H18N2O4S.ClH/c1-8(16)10-5-6-11(20-10)12(17)15-7-3-2-4-9(14)13(18)19;/h5-6,9H,2-4,7,14H2,1H3,(H,15,17)(H,18,19);1H/t9-;/m0./s1
InChIKeyDOHBNHUCCQZBJV-FVGYRXGTSA-N
MW334.83 g/mol
LogP-2.45
Rot. Bonds8

About [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride

[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride (PubChem CID 87371359) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride
PubChem CID87371359
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride
SMILESCC(=O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)O)s1.[Cl-]
InChIInChI=1S/C13H18N2O4S.ClH/c1-8(16)10-5-6-11(20-10)12(17)15-7-3-2-4-9(14)13(18)19;/h5-6,9H,2-4,7,14H2,1H3,(H,15,17)(H,18,19);1H/t9-;/m0./s1
InChIKeyDOHBNHUCCQZBJV-FVGYRXGTSA-N
XLogP-2.45
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride?
The IUPAC name of [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride (CID 87371359) is [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride.
What is the SMILES notation for [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride?
The canonical SMILES for [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride is CC(=O)c1ccc(C(=O)NCCCC[C@H]([NH3+])C(=O)O)s1.[Cl-].
What is the InChIKey of [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride?
The InChIKey is DOHBNHUCCQZBJV-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H18N2O4S.ClH/c1-8(16)10-5-6-11(20-10)12(17)15-7-3-2-4-9(14)13(18)19;/h5-6,9H,2-4,7,14H2,1H3,(H,15,17)(H,18,19);1H/t9-;/m0./s1.
What are the key properties of [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride?
[(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride has a molecular weight of 334.83 g/mol, XLogP of -2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-[(5-acetylthiophene-2-carbonyl)amino]-1-carboxypentyl]azanium chloride is sourced from PubChem (CID 87371359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).