methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate

C20H17NO3S — CID 2801917

IUPACmethyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate
SMILESCNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)OC)c12
InChIInChI=1S/C20H17NO3S/c1-21-19(22)15-10-5-7-13-8-6-12-17(18(13)15)25-16-11-4-3-9-14(16)20(23)24-2/h3-12H,1-2H3,(H,21,22)
InChIKeyMBMDFZKYURDVAF-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.14
Rot. Bonds4

About methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate

methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate (PubChem CID 2801917) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate
PubChem CID2801917
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate
SMILESCNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)OC)c12
InChIInChI=1S/C20H17NO3S/c1-21-19(22)15-10-5-7-13-8-6-12-17(18(13)15)25-16-11-4-3-9-14(16)20(23)24-2/h3-12H,1-2H3,(H,21,22)
InChIKeyMBMDFZKYURDVAF-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate (CID 2801917) is methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate is CNC(=O)c1cccc2cccc(Sc3ccccc3C(=O)OC)c12.
What is the InChIKey of methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate?
The InChIKey is MBMDFZKYURDVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-21-19(22)15-10-5-7-13-8-6-12-17(18(13)15)25-16-11-4-3-9-14(16)20(23)24-2/h3-12H,1-2H3,(H,21,22).
What are the key properties of methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate?
methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate has a molecular weight of 351.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate is sourced from PubChem (CID 2801917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).