2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid

C14H16ClNO3S — CID 13051353

IUPAC2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(Cl)c1S)C1CCCC1
InChIInChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
InChIKeyHWMUVZBRGKAJCZ-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.10
Rot. Bonds4

About 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid

2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid (PubChem CID 13051353) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid
PubChem CID13051353
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1cccc(Cl)c1S)C1CCCC1
InChIInChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
InChIKeyHWMUVZBRGKAJCZ-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid (CID 13051353) is 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid is O=C(O)CN(C(=O)c1cccc(Cl)c1S)C1CCCC1.
What is the InChIKey of 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid?
The InChIKey is HWMUVZBRGKAJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18).
What are the key properties of 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid?
2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid has a molecular weight of 313.81 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-sulfanylbenzoyl)-cyclopentylamino]acetic acid is sourced from PubChem (CID 13051353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).