2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid

C27H19Cl2N3O3S — CID 143878805

IUPAC2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
SMILESN#Cc1ccccc1CNC(=O)c1cccc2c(N(CC(=O)O)Sc3cc(Cl)cc(Cl)c3)cccc12
InChIInChI=1S/C27H19Cl2N3O3S/c28-19-11-20(29)13-21(12-19)36-32(16-26(33)34)25-10-4-7-22-23(25)8-3-9-24(22)27(35)31-15-18-6-2-1-5-17(18)14-30/h1-13H,15-16H2,(H,31,35)(H,33,34)
InChIKeyRVKSCTXNHUGWMK-UHFFFAOYSA-N
MW536.44 g/mol
LogP6.55
Rot. Bonds8

About 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid

2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid (PubChem CID 143878805) has the molecular formula C27H19Cl2N3O3S and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
PubChem CID143878805
Molecular FormulaC27H19Cl2N3O3S
Molecular Weight536.44 g/mol
Exact Mass535.05
IUPAC Name2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
SMILESN#Cc1ccccc1CNC(=O)c1cccc2c(N(CC(=O)O)Sc3cc(Cl)cc(Cl)c3)cccc12
InChIInChI=1S/C27H19Cl2N3O3S/c28-19-11-20(29)13-21(12-19)36-32(16-26(33)34)25-10-4-7-22-23(25)8-3-9-24(22)27(35)31-15-18-6-2-1-5-17(18)14-30/h1-13H,15-16H2,(H,31,35)(H,33,34)
InChIKeyRVKSCTXNHUGWMK-UHFFFAOYSA-N
XLogP6.55
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid (CID 143878805) is 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid is N#Cc1ccccc1CNC(=O)c1cccc2c(N(CC(=O)O)Sc3cc(Cl)cc(Cl)c3)cccc12.
What is the InChIKey of 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
The InChIKey is RVKSCTXNHUGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O3S/c28-19-11-20(29)13-21(12-19)36-32(16-26(33)34)25-10-4-7-22-23(25)8-3-9-24(22)27(35)31-15-18-6-2-1-5-17(18)14-30/h1-13H,15-16H2,(H,31,35)(H,33,34).
What are the key properties of 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid?
2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid has a molecular weight of 536.44 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-cyanophenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 143878805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).